PubChemLite - Schembl4125950 (C31H25N3O3)

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=CC=CC=C7O6

InChI

InChI=1S/C31H25N3O3/c35-31(36)22-12-15-27-26(17-22)33-30(34(27)23-7-2-1-3-8-23)21-11-13-24-19(16-21)10-14-25(32-24)29-18-20-6-4-5-9-28(20)37-29/h4-6,9-18,23H,1-3,7-8H2,(H,35,36)

InChIKey

FFQPAOCSDUTPDL-UHFFFAOYSA-N

Compound name

2-[2-(1-benzofuran-2-yl)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]+	488.19688	215.3
[M+Na]+	510.17882	223.1
[M-H]-	486.18232	226.8
[M+NH4]+	505.22342	221.7
[M+K]+	526.15276	215.7
[M+H-H2O]+	470.18686	203.2
[M+HCOO]-	532.18780	227.9
[M+CH3COO]-	546.20345	222.6
[M+Na-2H]-	508.16427	213.6
[M]+	487.18905	216.0
[M]-	487.19015	216.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

488.19688

215.3

[M+Na]+

510.17882

223.1

[M-H]-

486.18232

226.8

[M+NH4]+

505.22342

221.7

[M+K]+

526.15276

215.7

[M+H-H2O]+

470.18686

203.2

[M+HCOO]-

532.18780

227.9

[M+CH3COO]-

546.20345

222.6

[M+Na-2H]-

508.16427

213.6

[M]+

487.18905

216.0

[M]-

487.19015

216.0

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

Schembl4125950

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe