PubChemLite - Chembl209681 (C34H28ClN3O3)

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=C(C=C6)C#N

InChI

InChI=1S/C34H28ClN3O3/c35-27-13-16-30(23-8-6-22(20-36)7-9-23)26(18-27)21-41-29-14-10-24(11-15-29)33-37-31-19-25(34(39)40)12-17-32(31)38(33)28-4-2-1-3-5-28/h6-19,28H,1-5,21H2,(H,39,40)

InChIKey

FQUMRIWAJBYZSF-UHFFFAOYSA-N

Compound name

2-[4-[[5-chloro-2-(4-cyanophenyl)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]+	562.18923	241.7
[M+Na]+	584.17117	250.8
[M-H]-	560.17467	249.1
[M+NH4]+	579.21577	243.5
[M+K]+	600.14511	236.7
[M+H-H2O]+	544.17921	221.9
[M+HCOO]-	606.18015	247.5
[M+CH3COO]-	620.19580	244.9
[M+Na-2H]-	582.15662	235.9
[M]+	561.18140	236.8
[M]-	561.18250	236.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

562.18923

241.7

[M+Na]+

584.17117

250.8

[M-H]-

560.17467

249.1

[M+NH4]+

579.21577

243.5

[M+K]+

600.14511

236.7

[M+H-H2O]+

544.17921

221.9

[M+HCOO]-

606.18015

247.5

[M+CH3COO]-

620.19580

244.9

[M+Na-2H]-

582.15662

235.9

[M]+

561.18140

236.8

[M]-

561.18250

236.8

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

Chembl209681

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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