CID 490986

(2s)-2-[[1-cyclohexyl-2-(4-pyrrolidin-1-ylphenyl)benzimidazole-5-carbonyl]amino]-2-(5-hydroxy-1h-indol-3-yl)acetic acid

Structural Information

Molecular Formula
C34H35N5O4
SMILES
C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)N[C@@H](C4=CNC5=C4C=C(C=C5)O)C(=O)O)N=C2C6=CC=C(C=C6)N7CCCC7
InChI
InChI=1S/C34H35N5O4/c40-25-13-14-28-26(19-25)27(20-35-28)31(34(42)43)37-33(41)22-10-15-30-29(18-22)36-32(39(30)24-6-2-1-3-7-24)21-8-11-23(12-9-21)38-16-4-5-17-38/h8-15,18-20,24,31,35,40H,1-7,16-17H2,(H,37,41)(H,42,43)/t31-/m0/s1
InChIKey
OCHICGGRLFMYLI-HKBQPEDESA-N
Compound name
(2S)-2-[[1-cyclohexyl-2-(4-pyrrolidin-1-ylphenyl)benzimidazole-5-carbonyl]amino]-2-(5-hydroxy-1H-indol-3-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

577.2689 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 578.27618 224.3
[M+Na]+ 600.25812 225.2
[M-H]- 576.26162 234.1
[M+NH4]+ 595.30272 225.8
[M+K]+ 616.23206 218.7
[M+H-H2O]+ 560.26616 213.9
[M+HCOO]- 622.26710 232.4
[M+CH3COO]- 636.28275 227.9
[M+Na-2H]- 598.24357 216.5
[M]+ 577.26835 219.6
[M]- 577.26945 219.6
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.