PubChemLite - Schembl4117484 (C34H28N4O2)

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=C6C7=CC=NC=C7

InChI

InChI=1S/C34H28N4O2/c39-34(40)25-12-15-32-31(21-25)37-33(38(32)26-6-2-1-3-7-26)24-11-13-29-23(20-24)10-14-30(36-29)28-9-5-4-8-27(28)22-16-18-35-19-17-22/h4-5,8-21,26H,1-3,6-7H2,(H,39,40)

InChIKey

FIPKAQDSCSKXSJ-UHFFFAOYSA-N

Compound name

1-cyclohexyl-2-[2-(2-pyridin-4-ylphenyl)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]+	525.22853	229.1
[M+Na]+	547.21047	234.3
[M-H]-	523.21397	238.8
[M+NH4]+	542.25507	230.0
[M+K]+	563.18441	223.9
[M+H-H2O]+	507.21851	212.9
[M+HCOO]-	569.21945	238.7
[M+CH3COO]-	583.23510	233.3
[M+Na-2H]-	545.19592	227.7
[M]+	524.22070	224.9
[M]-	524.22180	224.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

525.22853

229.1

[M+Na]+

547.21047

234.3

[M-H]-

523.21397

238.8

[M+NH4]+

542.25507

230.0

[M+K]+

563.18441

223.9

[M+H-H2O]+

507.21851

212.9

[M+HCOO]-

569.21945

238.7

[M+CH3COO]-

583.23510

233.3

[M+Na-2H]-

545.19592

227.7

[M]+

524.22070

224.9

[M]-

524.22180

224.9

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

Schembl4117484

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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