PubChemLite - Schembl4125474 (C31H27N3O3)

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=CC7=C(C=C6)OCC7

InChI

InChI=1S/C31H27N3O3/c35-31(36)23-8-12-28-27(18-23)33-30(34(28)24-4-2-1-3-5-24)22-7-11-26-19(17-22)6-10-25(32-26)20-9-13-29-21(16-20)14-15-37-29/h6-13,16-18,24H,1-5,14-15H2,(H,35,36)

InChIKey

XHTWDSSRACSPOY-UHFFFAOYSA-N

Compound name

1-cyclohexyl-2-[2-(2,3-dihydro-1-benzofuran-5-yl)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]+	490.21251	215.7
[M+Na]+	512.19445	221.6
[M-H]-	488.19795	226.4
[M+NH4]+	507.23905	221.8
[M+K]+	528.16839	214.5
[M+H-H2O]+	472.20249	203.6
[M+HCOO]-	534.20343	225.7
[M+CH3COO]-	548.21908	222.1
[M+Na-2H]-	510.17990	212.2
[M]+	489.20468	213.8
[M]-	489.20578	213.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

490.21251

215.7

[M+Na]+

512.19445

221.6

[M-H]-

488.19795

226.4

[M+NH4]+

507.23905

221.8

[M+K]+

528.16839

214.5

[M+H-H2O]+

472.20249

203.6

[M+HCOO]-

534.20343

225.7

[M+CH3COO]-

548.21908

222.1

[M+Na-2H]-

510.17990

212.2

[M]+

489.20468

213.8

[M]-

489.20578

213.8

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

Schembl4125474

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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