PubChemLite - Chembl209425 (C33H29ClN2O3)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)O)N=C2C4=CC=C(C=C4)OCC5=CC=CC=C5C6=CC=C(C=C6)Cl

InChI

InChI=1S/C33H29ClN2O3/c34-26-15-10-22(11-16-26)29-9-5-4-6-25(29)21-39-28-17-12-23(13-18-28)32-35-30-20-24(33(37)38)14-19-31(30)36(32)27-7-2-1-3-8-27/h4-6,9-20,27H,1-3,7-8,21H2,(H,37,38)

InChIKey

ZXTUAZXXFAUSMU-UHFFFAOYSA-N

Compound name

2-[4-[[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]+	537.19393	231.9
[M+Na]+	559.17587	237.4
[M-H]-	535.17937	243.3
[M+NH4]+	554.22047	235.6
[M+K]+	575.14981	228.1
[M+H-H2O]+	519.18391	217.8
[M+HCOO]-	581.18485	241.0
[M+CH3COO]-	595.20050	237.4
[M+Na-2H]-	557.16132	228.0
[M]+	536.18610	232.3
[M]-	536.18720	232.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

537.19393

231.9

[M+Na]+

559.17587

237.4

[M-H]-

535.17937

243.3

[M+NH4]+

554.22047

235.6

[M+K]+

575.14981

228.1

[M+H-H2O]+

519.18391

217.8

[M+HCOO]-

581.18485

241.0

[M+CH3COO]-

595.20050

237.4

[M+Na-2H]-

557.16132

228.0

[M]+

536.18610

232.3

[M]-

536.18720

232.3

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

Chembl209425

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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