PubChemLite - Schembl4133824 (C31H30N4O2)

Structural Information

Molecular Formula

SMILES

CN(C)C1=CC(=NC2=C1C=C(C=C2)C3=NC4=C(N3C5CCCCC5)C=CC(=C4)C(=O)O)C6=CC=CC=C6

InChI

InChI=1S/C31H30N4O2/c1-34(2)29-19-26(20-9-5-3-6-10-20)32-25-15-13-21(17-24(25)29)30-33-27-18-22(31(36)37)14-16-28(27)35(30)23-11-7-4-8-12-23/h3,5-6,9-10,13-19,23H,4,7-8,11-12H2,1-2H3,(H,36,37)

InChIKey

FKJHGXQDYXSQIP-UHFFFAOYSA-N

Compound name

1-cyclohexyl-2-[4-(dimethylamino)-2-phenylquinolin-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]+	491.24416	220.9
[M+Na]+	513.22610	225.9
[M-H]-	489.22960	230.7
[M+NH4]+	508.27070	225.9
[M+K]+	529.20004	218.0
[M+H-H2O]+	473.23414	206.9
[M+HCOO]-	535.23508	233.8
[M+CH3COO]-	549.25073	226.8
[M+Na-2H]-	511.21155	219.5
[M]+	490.23633	219.2
[M]-	490.23743	219.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

491.24416

220.9

[M+Na]+

513.22610

225.9

[M-H]-

489.22960

230.7

[M+NH4]+

508.27070

225.9

[M+K]+

529.20004

218.0

[M+H-H2O]+

473.23414

206.9

[M+HCOO]-

535.23508

233.8

[M+CH3COO]-

549.25073

226.8

[M+Na-2H]-

511.21155

219.5

[M]+

490.23633

219.2

[M]-

490.23743

219.2

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

Schembl4133824

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe