PubChemLite - Schembl4120648 (C34H31N7O3)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)NC(CC4=CN=CN4)C(=O)O)N=C2C5=CC6=NC=C(N=C6C=C5)C7=CC=CC=C7

InChI

InChI=1S/C34H31N7O3/c42-33(40-29(34(43)44)17-24-18-35-20-37-24)23-12-14-31-28(16-23)39-32(41(31)25-9-5-2-6-10-25)22-11-13-26-27(15-22)36-19-30(38-26)21-7-3-1-4-8-21/h1,3-4,7-8,11-16,18-20,25,29H,2,5-6,9-10,17H2,(H,35,37)(H,40,42)(H,43,44)

InChIKey

SPRZRSBWLZJDHZ-UHFFFAOYSA-N

Compound name

2-[[1-cyclohexyl-2-(2-phenylquinoxalin-6-yl)benzimidazole-5-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic 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]+	586.25612	226.7
[M+Na]+	608.23806	229.4
[M-H]-	584.24156	234.7
[M+NH4]+	603.28266	223.6
[M+K]+	624.21200	220.6
[M+H-H2O]+	568.24610	212.7
[M+HCOO]-	630.24704	234.7
[M+CH3COO]-	644.26269	229.6
[M+Na-2H]-	606.22351	224.8
[M]+	585.24829	223.8
[M]-	585.24939	223.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

586.25612

226.7

[M+Na]+

608.23806

229.4

[M-H]-

584.24156

234.7

[M+NH4]+

603.28266

223.6

[M+K]+

624.21200

220.6

[M+H-H2O]+

568.24610

212.7

[M+HCOO]-

630.24704

234.7

[M+CH3COO]-

644.26269

229.6

[M+Na-2H]-

606.22351

224.8

[M]+

585.24829

223.8

[M]-

585.24939

223.8

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

Schembl4120648

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe