PubChemLite - 1h-benzimidazole-5-carboxylic acid, 2-[4-[[4'-chloro-5-[(dimethylamino)sulfonyl][1,1'-biphenyl]-2-yl]methoxy]phenyl]-1-cyclohexyl- (C35H34ClN3O5S)

Structural Information

Molecular Formula

SMILES

CN(C)S(=O)(=O)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/C35H34ClN3O5S/c1-38(2)45(42,43)30-18-12-26(31(21-30)23-8-14-27(36)15-9-23)22-44-29-16-10-24(11-17-29)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

BTGJZIILGVGUSV-UHFFFAOYSA-N

Compound name

2-[4-[[2-(4-chlorophenyl)-4-(dimethylsulfamoyl)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]+	644.19808	250.8
[M+Na]+	666.18002	255.5
[M-H]-	642.18352	264.0
[M+NH4]+	661.22462	251.3
[M+K]+	682.15396	249.4
[M+H-H2O]+	626.18806	238.8
[M+HCOO]-	688.18900	255.9
[M+CH3COO]-	702.20465	255.3
[M+Na-2H]-	664.16547	247.8
[M]+	643.19025	256.6
[M]-	643.19135	256.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

644.19808

250.8

[M+Na]+

666.18002

255.5

[M-H]-

642.18352

264.0

[M+NH4]+

661.22462

251.3

[M+K]+

682.15396

249.4

[M+H-H2O]+

626.18806

238.8

[M+HCOO]-

688.18900

255.9

[M+CH3COO]-

702.20465

255.3

[M+Na-2H]-

664.16547

247.8

[M]+

643.19025

256.6

[M]-

643.19135

256.6

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe