PubChemLite - Chembl203772 (C35H34N2O3)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)C(C2=CC=C(C=C2)C)OC3=CC=C(C=C3)C4=NC5=C(N4C6CCCCC6)C=CC(=C5)C(=O)O

InChI

InChI=1S/C35H34N2O3/c1-23-8-12-25(13-9-23)33(26-14-10-24(2)11-15-26)40-30-19-16-27(17-20-30)34-36-31-22-28(35(38)39)18-21-32(31)37(34)29-6-4-3-5-7-29/h8-22,29,33H,3-7H2,1-2H3,(H,38,39)

InChIKey

HJMQWRCMSAEVJK-UHFFFAOYSA-N

Compound name

2-[4-[bis(4-methylphenyl)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]+	531.26424	232.6
[M+Na]+	553.24618	235.9
[M-H]-	529.24968	244.1
[M+NH4]+	548.29078	235.4
[M+K]+	569.22012	228.0
[M+H-H2O]+	513.25422	218.5
[M+HCOO]-	575.25516	244.6
[M+CH3COO]-	589.27081	237.5
[M+Na-2H]-	551.23163	227.3
[M]+	530.25641	230.3
[M]-	530.25751	230.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

531.26424

232.6

[M+Na]+

553.24618

235.9

[M-H]-

529.24968

244.1

[M+NH4]+

548.29078

235.4

[M+K]+

569.22012

228.0

[M+H-H2O]+

513.25422

218.5

[M+HCOO]-

575.25516

244.6

[M+CH3COO]-

589.27081

237.5

[M+Na-2H]-

551.23163

227.3

[M]+

530.25641

230.3

[M]-

530.25751

230.3

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

Chembl203772

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe