PubChemLite - 1h-benzimidazole-5-carboxylic acid, 2-[4-[[5-(acetylamino)-4'-chloro[1,1'-biphenyl]-2-yl]methoxy]phenyl]-1-cyclohexyl- (C35H32ClN3O4)

Structural Information

Molecular Formula

SMILES

CC(=O)NC1=CC(=C(C=C1)COC2=CC=C(C=C2)C3=NC4=C(N3C5CCCCC5)C=CC(=C4)C(=O)O)C6=CC=C(C=C6)Cl

InChI

InChI=1S/C35H32ClN3O4/c1-22(40)37-28-15-9-26(31(20-28)23-7-13-27(36)14-8-23)21-43-30-16-10-24(11-17-30)34-38-32-19-25(35(41)42)12-18-33(32)39(34)29-5-3-2-4-6-29/h7-20,29H,2-6,21H2,1H3,(H,37,40)(H,41,42)

InChIKey

JZHQCLMWXLANHK-UHFFFAOYSA-N

Compound name

2-[4-[[4-acetamido-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]+	594.21538	242.8
[M+Na]+	616.19732	246.8
[M-H]-	592.20082	254.5
[M+NH4]+	611.24192	243.9
[M+K]+	632.17126	238.9
[M+H-H2O]+	576.20536	229.0
[M+HCOO]-	638.20630	251.8
[M+CH3COO]-	652.22195	247.2
[M+Na-2H]-	614.18277	238.0
[M]+	593.20755	244.1
[M]-	593.20865	244.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

594.21538

242.8

[M+Na]+

616.19732

246.8

[M-H]-

592.20082

254.5

[M+NH4]+

611.24192

243.9

[M+K]+

632.17126

238.9

[M+H-H2O]+

576.20536

229.0

[M+HCOO]-

638.20630

251.8

[M+CH3COO]-

652.22195

247.2

[M+Na-2H]-

614.18277

238.0

[M]+

593.20755

244.1

[M]-

593.20865

244.1

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-[[5-(acetylamino)-4'-chloro[1,1'-biphenyl]-2-yl]methoxy]phenyl]-1-cyclohexyl-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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