CID 5276925

(2r)-2-[(4s)-3-[[4-(benzimidazol-1-ylmethyl)-1-piperidyl]methyl]-4-phenyl-pyrrolidin-1-yl]-2-cyclohexyl-acetic acid

Structural Information

Molecular Formula
C32H42N4O2
SMILES
C1CCC(CC1)[C@H](C(=O)O)N2C[C@@H](C(C2)CN3CCC(CC3)CN4C=NC5=CC=CC=C54)C6=CC=CC=C6
InChI
InChI=1S/C32H42N4O2/c37-32(38)31(26-11-5-2-6-12-26)35-21-27(28(22-35)25-9-3-1-4-10-25)20-34-17-15-24(16-18-34)19-36-23-33-29-13-7-8-14-30(29)36/h1,3-4,7-10,13-14,23-24,26-28,31H,2,5-6,11-12,15-22H2,(H,37,38)/t27?,28-,31-/m1/s1
InChIKey
SFODKQIDIFSVNS-CKAGIUACSA-N
Compound name
(2R)-2-[(4S)-3-[[4-(benzimidazol-1-ylmethyl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

514.33075 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 515.33803 224.8
[M+Na]+ 537.31997 222.9
[M-H]- 513.32347 232.2
[M+NH4]+ 532.36457 227.0
[M+K]+ 553.29391 215.3
[M+H-H2O]+ 497.32801 210.6
[M+HCOO]- 559.32895 229.5
[M+CH3COO]- 573.34460 227.2
[M+Na-2H]- 535.30542 214.4
[M]+ 514.33020 214.9
[M]- 514.33130 214.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.