CID 44472635

Vibegron

Structural Information

Molecular Formula
C26H28N4O3
SMILES
C1C[C@@H](N[C@@H]1CC2=CC=C(C=C2)NC(=O)[C@@H]3CCC4=NC=CC(=O)N34)[C@@H](C5=CC=CC=C5)O
InChI
InChI=1S/C26H28N4O3/c31-24-14-15-27-23-13-12-22(30(23)24)26(33)29-19-8-6-17(7-9-19)16-20-10-11-21(28-20)25(32)18-4-2-1-3-5-18/h1-9,14-15,20-22,25,28,32H,10-13,16H2,(H,29,33)/t20-,21+,22-,25+/m0/s1
InChIKey
DJXRIQMCROIRCZ-XOEOCAAJSA-N
Compound name
(6S)-N-[4-[[(2S,5R)-5-[(R)-hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

86
References

811
Patents

444.21616 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.22344 207.5
[M+Na]+ 467.20538 218.2
[M+NH4]+ 462.24998 212.7
[M+K]+ 483.17932 215.7
[M-H]- 443.20888 212.4
[M+Na-2H]- 465.19083 213.4
[M]+ 444.21561 210.0
[M]- 444.21671 210.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

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