CID 5276926

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

Structural Information

Molecular Formula
C33H44N4O2
SMILES
C1CCC(CC1)[C@H](C(=O)O)N2C[C@@H](C(C2)CN3CCC(CC3)CCN4C=NC5=CC=CC=C54)C6=CC=CC=C6
InChI
InChI=1S/C33H44N4O2/c38-33(39)32(27-11-5-2-6-12-27)37-22-28(29(23-37)26-9-3-1-4-10-26)21-35-18-15-25(16-19-35)17-20-36-24-34-30-13-7-8-14-31(30)36/h1,3-4,7-10,13-14,24-25,27-29,32H,2,5-6,11-12,15-23H2,(H,38,39)/t28?,29-,32-/m1/s1
InChIKey
YMRAFUPPFPFNJB-FPJIYODLSA-N
Compound name
(2R)-2-[(4S)-3-[[4-[2-(benzimidazol-1-yl)ethyl]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

528.34644 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 529.35372 228.7
[M+Na]+ 551.33566 226.3
[M-H]- 527.33916 235.8
[M+NH4]+ 546.38026 230.2
[M+K]+ 567.30960 218.5
[M+H-H2O]+ 511.34370 214.3
[M+HCOO]- 573.34464 233.0
[M+CH3COO]- 587.36029 230.6
[M+Na-2H]- 549.32111 217.8
[M]+ 528.34589 219.0
[M]- 528.34699 219.0
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

No patent data available for this compound.