PubChemLite - Schembl4118762 (C31H29N3O5)

Structural Information

Molecular Formula

SMILES

COC1=CC(=C(C(=C1)OC)C2=NC3=C(C=C2)C=C(C=C3)C4=NC5=C(N4C6CCCCC6)C=CC(=C5)C(=O)O)O

InChI

InChI=1S/C31H29N3O5/c1-38-22-16-27(35)29(28(17-22)39-2)24-12-8-18-14-19(9-11-23(18)32-24)30-33-25-15-20(31(36)37)10-13-26(25)34(30)21-6-4-3-5-7-21/h8-17,21,35H,3-7H2,1-2H3,(H,36,37)

InChIKey

NQPGZJJTUGZTII-UHFFFAOYSA-N

Compound name

1-cyclohexyl-2-[2-(2-hydroxy-4,6-dimethoxyphenyl)quinolin-6-yl]benzimidazole-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]+	524.21798	228.1
[M+Na]+	546.19992	234.1
[M-H]-	522.20342	236.3
[M+NH4]+	541.24452	231.0
[M+K]+	562.17386	227.3
[M+H-H2O]+	506.20796	214.7
[M+HCOO]-	568.20890	238.3
[M+CH3COO]-	582.22455	233.4
[M+Na-2H]-	544.18537	225.3
[M]+	523.21015	229.0
[M]-	523.21125	229.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

524.21798

228.1

[M+Na]+

546.19992

234.1

[M-H]-

522.20342

236.3

[M+NH4]+

541.24452

231.0

[M+K]+

562.17386

227.3

[M+H-H2O]+

506.20796

214.7

[M+HCOO]-

568.20890

238.3

[M+CH3COO]-

582.22455

233.4

[M+Na-2H]-

544.18537

225.3

[M]+

523.21015

229.0

[M]-

523.21125

229.0

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

Schembl4118762

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe