PubChemLite - 1h-benzimidazole-5-carboxylic acid, 2-[4-[[4'-chloro-5-(dimethylamino)[1,1'-biphenyl]-2-yl]methoxy]phenyl]-1-cyclohexyl- (C35H34ClN3O3)

Structural Information

Molecular Formula

SMILES

CN(C)C1=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/C35H34ClN3O3/c1-38(2)29-16-10-26(31(21-29)23-8-14-27(36)15-9-23)22-42-30-17-11-24(12-18-30)34-37-32-20-25(35(40)41)13-19-33(32)39(34)28-6-4-3-5-7-28/h8-21,28H,3-7,22H2,1-2H3,(H,40,41)

InChIKey

DRJDXRQWMJAPIN-UHFFFAOYSA-N

Compound name

2-[4-[[2-(4-chlorophenyl)-4-(dimethylamino)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]+	580.23618	242.5
[M+Na]+	602.21812	247.0
[M-H]-	578.22162	255.3
[M+NH4]+	597.26272	244.9
[M+K]+	618.19206	239.1
[M+H-H2O]+	562.22616	228.2
[M+HCOO]-	624.22710	252.5
[M+CH3COO]-	638.24275	247.5
[M+Na-2H]-	600.20357	237.4
[M]+	579.22835	244.7
[M]-	579.22945	244.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

580.23618

242.5

[M+Na]+

602.21812

247.0

[M-H]-

578.22162

255.3

[M+NH4]+

597.26272

244.9

[M+K]+

618.19206

239.1

[M+H-H2O]+

562.22616

228.2

[M+HCOO]-

624.22710

252.5

[M+CH3COO]-

638.24275

247.5

[M+Na-2H]-

600.20357

237.4

[M]+

579.22835

244.7

[M]-

579.22945

244.7

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-(dimethylamino)[1,1'-biphenyl]-2-yl]methoxy]phenyl]-1-cyclohexyl-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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