PubChemLite - Schembl4123155 (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(=N5)C6=CC=CC=C6)C7=CC=CC=C7

InChI

InChI=1S/C34H28N4O2/c39-34(40)25-17-19-30-29(21-25)37-33(38(30)26-14-8-3-9-15-26)24-16-18-27-28(20-24)36-32(23-12-6-2-7-13-23)31(35-27)22-10-4-1-5-11-22/h1-2,4-7,10-13,16-21,26H,3,8-9,14-15H2,(H,39,40)

InChIKey

MWUGWQPFDUSOOT-UHFFFAOYSA-N

Compound name

1-cyclohexyl-2-(2,3-diphenylquinoxalin-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.

Schembl4123155

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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