CID 5276924

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

Structural Information

Molecular Formula
C31H40N4O2
SMILES
C1CCC(CC1)[C@H](C(=O)O)N2C[C@@H](C(C2)CN3CCC(CC3)N4C=NC5=CC=CC=C54)C6=CC=CC=C6
InChI
InChI=1S/C31H40N4O2/c36-31(37)30(24-11-5-2-6-12-24)34-20-25(27(21-34)23-9-3-1-4-10-23)19-33-17-15-26(16-18-33)35-22-32-28-13-7-8-14-29(28)35/h1,3-4,7-10,13-14,22,24-27,30H,2,5-6,11-12,15-21H2,(H,36,37)/t25?,27-,30-/m1/s1
InChIKey
QRUOSJZEFNEZHQ-RHNILLBBSA-N
Compound name
(2R)-2-[(4S)-3-[[4-(benzimidazol-1-yl)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

500.31512 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 501.32240 220.9
[M+Na]+ 523.30434 219.6
[M-H]- 499.30784 228.5
[M+NH4]+ 518.34894 223.7
[M+K]+ 539.27828 212.1
[M+H-H2O]+ 483.31238 206.9
[M+HCOO]- 545.31332 225.9
[M+CH3COO]- 559.32897 223.7
[M+Na-2H]- 521.28979 211.0
[M]+ 500.31457 210.8
[M]- 500.31567 210.8
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.