We use recently developed angulon theory [Phys. Rev. Lett. 114, 203001 (2015)] to study the rotational spectrum of a cyanide molecular anion immersed into Bose-Einstein condensates of rubidium and strontium. Based on ab initio potential energy surfaces, we provide a detailed study of the rotational Lamb shift and many-body-induced fine structure which arise due to dressing of molecular rotation by a field of phonon excitations. We demonstrate that the magnitude of these effects is large enough in order to be observed in modern experiments on cold molecular ions. Furthermore, we introduce a novel method to construct pseudopotentials starting from the ab initio potential energy surfaces, which provides a means to obtain effective coupling constants for low-energy polaron models.Introduction. Recently, cold molecular ions came about as a versatile platform to study single-, few-, and many-particle quantum processes [1][2][3]. As opposed to neutral molecules [3], the degree of freedom used to manipulate molecular ions -their charge -is effectively decoupled from their internal structure, and therefore even complex species can be trapped and cooled down to millikelvin translational temperatures [1]. Molecular ions can be prepared in a selected rovibrational state by optical pumping [4][5][6] or sympathetic cooling of state-selected ions [7]; they can be trapped for a few hours, with the rotational state lifetimes exceeding 15 min [7].The interest to the topic is driven, however, by numerous potential applications, such as quantum information processing [8,9], astrochemistry [10,11], as well as taming reactive collisions in the quantum regime [12,13]. Furthermore, trapped and cold molecular ions play a crucial role in precision spectroscopy [14,15], as well as tests of fundamental physics, ranging from parity violation effects [16] to search for an electric dipole moment of the electron [17,18], and possible time variation of the electron-to-proton mass ratio [19,20].Last but not least, ensembles of interacting ultracold polar molecules and ions are promising candidates to simulate complex many-body states of matter. Such simulations hold a potential to uncover the elusive nature of strongly-correlated quantum systems, such as high-temperature superconductors [21]. Recently, there appeared numerous theoretical proposals on simulating many-particle physics with ultracold molecules [3,[21][22][23], some of which have already been realized in laboratory [24]. Many of such proposals make use of long-range dipole-dipole interactions between particles in a high-density molecular sample.For neutral molecules, the latter is sometimes challenging to engineer