PubChemLite - Chembl212677 (C33H29ClN2O3)

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(=C5)Cl)C6=CC=CC=C6

InChI

InChI=1S/C33H29ClN2O3/c34-26-14-17-29(22-7-3-1-4-8-22)25(19-26)21-39-28-15-11-23(12-16-28)32-35-30-20-24(33(37)38)13-18-31(30)36(32)27-9-5-2-6-10-27/h1,3-4,7-8,11-20,27H,2,5-6,9-10,21H2,(H,37,38)

InChIKey

PWRLOTKPLAEFHN-UHFFFAOYSA-N

Compound name

2-[4-[(5-chloro-2-phenylphenyl)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.

Chembl212677

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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