PubChemLite - 1h-benzimidazole-5-carboxylic acid, 2-[4-[(5-acetyl-4'-chloro[1,1'-biphenyl]-2-yl)methoxy]phenyl]-1-cyclohexyl- (C35H31ClN2O4)

Structural Information

Molecular Formula

SMILES

CC(=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/C35H31ClN2O4/c1-22(39)25-7-8-27(31(19-25)23-9-14-28(36)15-10-23)21-42-30-16-11-24(12-17-30)34-37-32-20-26(35(40)41)13-18-33(32)38(34)29-5-3-2-4-6-29/h7-20,29H,2-6,21H2,1H3,(H,40,41)

InChIKey

ZPRVYYALVYHATI-UHFFFAOYSA-N

Compound name

2-[4-[[4-acetyl-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]+	579.20455	241.4
[M+Na]+	601.18649	246.2
[M-H]-	577.18999	253.0
[M+NH4]+	596.23109	243.3
[M+K]+	617.16043	238.0
[M+H-H2O]+	561.19453	227.4
[M+HCOO]-	623.19547	249.2
[M+CH3COO]-	637.21112	246.1
[M+Na-2H]-	599.17194	235.2
[M]+	578.19672	243.0
[M]-	578.19782	243.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

579.20455

241.4

[M+Na]+

601.18649

246.2

[M-H]-

577.18999

253.0

[M+NH4]+

596.23109

243.3

[M+K]+

617.16043

238.0

[M+H-H2O]+

561.19453

227.4

[M+HCOO]-

623.19547

249.2

[M+CH3COO]-

637.21112

246.1

[M+Na-2H]-

599.17194

235.2

[M]+

578.19672

243.0

[M]-

578.19782

243.0

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-acetyl-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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