PubChemLite - Schembl4123043 (C31H29N3O3)

Structural Information

Molecular Formula

SMILES

CCOC1=CC(=NC2=C1C=C(C=C2)C3=NC4=C(N3C5CCCCC5)C=CC(=C4)C(=O)O)C6=CC=CC=C6

InChI

InChI=1S/C31H29N3O3/c1-2-37-29-19-26(20-9-5-3-6-10-20)32-25-15-13-21(17-24(25)29)30-33-27-18-22(31(35)36)14-16-28(27)34(30)23-11-7-4-8-12-23/h3,5-6,9-10,13-19,23H,2,4,7-8,11-12H2,1H3,(H,35,36)

InChIKey

DCDQRNCKAMYTFW-UHFFFAOYSA-N

Compound name

1-cyclohexyl-2-(4-ethoxy-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]+	492.22818	222.1
[M+Na]+	514.21012	227.6
[M-H]-	490.21362	230.7
[M+NH4]+	509.25472	226.7
[M+K]+	530.18406	219.2
[M+H-H2O]+	474.21816	208.1
[M+HCOO]-	536.21910	233.6
[M+CH3COO]-	550.23475	227.8
[M+Na-2H]-	512.19557	220.4
[M]+	491.22035	221.0
[M]-	491.22145	221.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

492.22818

222.1

[M+Na]+

514.21012

227.6

[M-H]-

490.21362

230.7

[M+NH4]+

509.25472

226.7

[M+K]+

530.18406

219.2

[M+H-H2O]+

474.21816

208.1

[M+HCOO]-

536.21910

233.6

[M+CH3COO]-

550.23475

227.8

[M+Na-2H]-

512.19557

220.4

[M]+

491.22035

221.0

[M]-

491.22145

221.0

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

Schembl4123043

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe