PubChemLite - Chembl378524 (C32H28ClN3O3)

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=CC=N5)C6=CC=C(C=C6)Cl

InChI

InChI=1S/C32H28ClN3O3/c33-24-13-8-21(9-14-24)27-7-4-18-34-29(27)20-39-26-15-10-22(11-16-26)31-35-28-19-23(32(37)38)12-17-30(28)36(31)25-5-2-1-3-6-25/h4,7-19,25H,1-3,5-6,20H2,(H,37,38)

InChIKey

QUYBNJXSAOXZHB-UHFFFAOYSA-N

Compound name

2-[4-[[3-(4-chlorophenyl)pyridin-2-yl]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]+	538.18923	230.6
[M+Na]+	560.17117	236.3
[M-H]-	536.17467	240.9
[M+NH4]+	555.21577	232.8
[M+K]+	576.14511	227.0
[M+H-H2O]+	520.17921	215.8
[M+HCOO]-	582.18015	238.7
[M+CH3COO]-	596.19580	235.7
[M+Na-2H]-	558.15662	227.4
[M]+	537.18140	231.0
[M]-	537.18250	231.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

538.18923

230.6

[M+Na]+

560.17117

236.3

[M-H]-

536.17467

240.9

[M+NH4]+

555.21577

232.8

[M+K]+

576.14511

227.0

[M+H-H2O]+

520.17921

215.8

[M+HCOO]-

582.18015

238.7

[M+CH3COO]-

596.19580

235.7

[M+Na-2H]-

558.15662

227.4

[M]+

537.18140

231.0

[M]-

537.18250

231.0

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Chembl378524

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe