CID 6479972

(2e)-3-(4-{[(1-{[(1-cyclohexyl-2-phenyl-1h-benzimidazol-5-yl)carbonyl]amino}cyclopentyl)carbonyl]amino}phenyl)acrylic acid

Structural Information

Molecular Formula
C35H36N4O4
SMILES
C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)NC4(CCCC4)C(=O)NC5=CC=C(C=C5)/C=C/C(=O)O)N=C2C6=CC=CC=C6
InChI
InChI=1S/C35H36N4O4/c40-31(41)20-15-24-13-17-27(18-14-24)36-34(43)35(21-7-8-22-35)38-33(42)26-16-19-30-29(23-26)37-32(25-9-3-1-4-10-25)39(30)28-11-5-2-6-12-28/h1,3-4,9-10,13-20,23,28H,2,5-8,11-12,21-22H2,(H,36,43)(H,38,42)(H,40,41)/b20-15+
InChIKey
OFFHBSXXMIZGOZ-HMMYKYKNSA-N
Compound name
(E)-3-[4-[[1-[(1-cyclohexyl-2-phenylbenzimidazole-5-carbonyl)amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

576.2737 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 577.28098 233.3
[M+Na]+ 599.26292 232.6
[M-H]- 575.26642 244.6
[M+NH4]+ 594.30752 237.0
[M+K]+ 615.23686 226.2
[M+H-H2O]+ 559.27096 221.1
[M+HCOO]- 621.27190 245.9
[M+CH3COO]- 635.28755 236.9
[M+Na-2H]- 597.24837 228.1
[M]+ 576.27315 227.1
[M]- 576.27425 227.1
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.