PubChemLite - 1h-benzimidazole-5-carboxylic acid, 2-[4-[[4'-chloro-5-[[(phenylmethyl)amino]carbonyl][1,1'-biphenyl]-2-yl]methoxy]phenyl]-1-cyclohexyl- (C41H36ClN3O4)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)O)N=C2C4=CC=C(C=C4)OCC5=C(C=C(C=C5)C(=O)NCC6=CC=CC=C6)C7=CC=C(C=C7)Cl

InChI

InChI=1S/C41H36ClN3O4/c42-33-18-13-28(14-19-33)36-23-30(40(46)43-25-27-7-3-1-4-8-27)11-12-32(36)26-49-35-20-15-29(16-21-35)39-44-37-24-31(41(47)48)17-22-38(37)45(39)34-9-5-2-6-10-34/h1,3-4,7-8,11-24,34H,2,5-6,9-10,25-26H2,(H,43,46)(H,47,48)

InChIKey

ZYOFOPLQNVCPTA-UHFFFAOYSA-N

Compound name

2-[4-[[4-(benzylcarbamoyl)-2-(4-chlorophenyl)phenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	670.24672	258.7
[M+Na]+	692.22866	260.6
[M-H]-	668.23216	272.1
[M+NH4]+	687.27326	255.7
[M+K]+	708.20260	252.2
[M+H-H2O]+	652.23670	242.8
[M+HCOO]-	714.23764	266.2
[M+CH3COO]-	728.25329	261.0
[M+Na-2H]-	690.21411	253.2
[M]+	669.23889	258.7
[M]-	669.23999	258.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

670.24672

258.7

[M+Na]+

692.22866

260.6

[M-H]-

668.23216

272.1

[M+NH4]+

687.27326

255.7

[M+K]+

708.20260

252.2

[M+H-H2O]+

652.23670

242.8

[M+HCOO]-

714.23764

266.2

[M+CH3COO]-

728.25329

261.0

[M+Na-2H]-

690.21411

253.2

[M]+

669.23889

258.7

[M]-

669.23999

258.7

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

1h-benzimidazole-5-carboxylic acid, 2-[4-[[4'-chloro-5-[[(phenylmethyl)amino]carbonyl][1,1'-biphenyl]-2-yl]methoxy]phenyl]-1-cyclohexyl-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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