PubChemLite - Schembl4316214 (C30H26ClN3O4)

Structural Information

Molecular Formula

SMILES

C1CN(C(=O)C2=C(C(=O)C(=CN21)C(=O)NC(CC3=CC=CC=C3)C4=CC=CC=C4)O)CC5=CC(=CC=C5)Cl

InChI

InChI=1S/C30H26ClN3O4/c31-23-13-7-10-21(16-23)18-34-15-14-33-19-24(27(35)28(36)26(33)30(34)38)29(37)32-25(22-11-5-2-6-12-22)17-20-8-3-1-4-9-20/h1-13,16,19,25,36H,14-15,17-18H2,(H,32,37)

InChIKey

VNTLDKYDGRNQDU-UHFFFAOYSA-N

Compound name

2-[(3-chlorophenyl)methyl]-N-(1,2-diphenylethyl)-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide

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]+	528.16848	225.9
[M+Na]+	550.15042	231.0
[M-H]-	526.15392	234.4
[M+NH4]+	545.19502	228.2
[M+K]+	566.12436	223.0
[M+H-H2O]+	510.15846	212.6
[M+HCOO]-	572.15940	235.0
[M+CH3COO]-	586.17505	231.2
[M+Na-2H]-	548.13587	225.2
[M]+	527.16065	226.3
[M]-	527.16175	226.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

528.16848

225.9

[M+Na]+

550.15042

231.0

[M-H]-

526.15392

234.4

[M+NH4]+

545.19502

228.2

[M+K]+

566.12436

223.0

[M+H-H2O]+

510.15846

212.6

[M+HCOO]-

572.15940

235.0

[M+CH3COO]-

586.17505

231.2

[M+Na-2H]-

548.13587

225.2

[M]+

527.16065

226.3

[M]-

527.16175

226.3

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

Schembl4316214

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe