PubChemLite - Schembl4118792 (C31H27N3O5)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)O)N=C2C4=CC5=C(C=C4)N=C(C=C5)C6=CC(=CC=C6)OCC(=O)O

InChI

InChI=1S/C31H27N3O5/c35-29(36)18-39-24-8-4-5-19(16-24)25-12-9-20-15-21(10-13-26(20)32-25)30-33-27-17-22(31(37)38)11-14-28(27)34(30)23-6-2-1-3-7-23/h4-5,8-17,23H,1-3,6-7,18H2,(H,35,36)(H,37,38)

InChIKey

ILUSCGQUWDKMNO-UHFFFAOYSA-N

Compound name

2-[2-[3-(carboxymethoxy)phenyl]quinolin-6-yl]-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]+	522.20235	223.6
[M+Na]+	544.18429	227.8
[M-H]-	520.18779	231.2
[M+NH4]+	539.22889	225.8
[M+K]+	560.15823	220.9
[M+H-H2O]+	504.19233	210.3
[M+HCOO]-	566.19327	233.1
[M+CH3COO]-	580.20892	228.4
[M+Na-2H]-	542.16974	221.5
[M]+	521.19452	222.4
[M]-	521.19562	222.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

522.20235

223.6

[M+Na]+

544.18429

227.8

[M-H]-

520.18779

231.2

[M+NH4]+

539.22889

225.8

[M+K]+

560.15823

220.9

[M+H-H2O]+

504.19233

210.3

[M+HCOO]-

566.19327

233.1

[M+CH3COO]-

580.20892

228.4

[M+Na-2H]-

542.16974

221.5

[M]+

521.19452

222.4

[M]-

521.19562

222.4

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

Schembl4118792

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe