CID 5276927

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

Structural Information

Molecular Formula
C34H46N4O2
SMILES
C1CCC(CC1)[C@H](C(=O)O)N2C[C@@H](C(C2)CN3CCC(CC3)CCCN4C=NC5=CC=CC=C54)C6=CC=CC=C6
InChI
InChI=1S/C34H46N4O2/c39-34(40)33(28-13-5-2-6-14-28)38-23-29(30(24-38)27-11-3-1-4-12-27)22-36-20-17-26(18-21-36)10-9-19-37-25-35-31-15-7-8-16-32(31)37/h1,3-4,7-8,11-12,15-16,25-26,28-30,33H,2,5-6,9-10,13-14,17-24H2,(H,39,40)/t29?,30-,33-/m1/s1
InChIKey
OJLKWDKIHVBWDG-QPZWNINESA-N
Compound name
(2R)-2-[(4S)-3-[[4-[3-(benzimidazol-1-yl)propyl]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

542.36206 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 543.36934 232.5
[M+Na]+ 565.35128 229.7
[M-H]- 541.35478 239.5
[M+NH4]+ 560.39588 233.5
[M+K]+ 581.32522 221.7
[M+H-H2O]+ 525.35932 218.0
[M+HCOO]- 587.36026 236.4
[M+CH3COO]- 601.37591 234.0
[M+Na-2H]- 563.33673 221.2
[M]+ 542.36151 223.1
[M]- 542.36261 223.1
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.