PubChemLite - 1h-benzimidazole-5-carboxylic acid, 2-[4-[[5-(aminosulfonyl)-4'-chloro[1,1'-biphenyl]-2-yl]methoxy]phenyl]-1-cyclohexyl- (C33H30ClN3O5S)

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)S(=O)(=O)N)C6=CC=C(C=C6)Cl

InChI

InChI=1S/C33H30ClN3O5S/c34-25-12-6-21(7-13-25)29-19-28(43(35,40)41)16-10-24(29)20-42-27-14-8-22(9-15-27)32-36-30-18-23(33(38)39)11-17-31(30)37(32)26-4-2-1-3-5-26/h6-19,26H,1-5,20H2,(H,38,39)(H2,35,40,41)

InChIKey

SXOJTLZWPIWEML-UHFFFAOYSA-N

Compound name

2-[4-[[2-(4-chlorophenyl)-4-sulfamoylphenyl]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]+	616.16678	243.4
[M+Na]+	638.14872	249.1
[M-H]-	614.15222	255.3
[M+NH4]+	633.19332	244.4
[M+K]+	654.12266	241.7
[M+H-H2O]+	598.15676	232.1
[M+HCOO]-	660.15770	248.2
[M+CH3COO]-	674.17335	248.0
[M+Na-2H]-	636.13417	241.0
[M]+	615.15895	246.7
[M]-	615.16005	246.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

616.16678

243.4

[M+Na]+

638.14872

249.1

[M-H]-

614.15222

255.3

[M+NH4]+

633.19332

244.4

[M+K]+

654.12266

241.7

[M+H-H2O]+

598.15676

232.1

[M+HCOO]-

660.15770

248.2

[M+CH3COO]-

674.17335

248.0

[M+Na-2H]-

636.13417

241.0

[M]+

615.15895

246.7

[M]-

615.16005

246.7

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-[[5-(aminosulfonyl)-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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