PubChemLite - Schembl4320125 (C31H28ClN3O4)

Structural Information

Molecular Formula

SMILES

C1CN(C(=O)C2=C(C(=O)C(=CN21)C(=O)NC(CCC3=CC=CC=C3)C4=CC=CC=C4)O)CC5=CC(=CC=C5)Cl

InChI

InChI=1S/C31H28ClN3O4/c32-24-13-7-10-22(18-24)19-35-17-16-34-20-25(28(36)29(37)27(34)31(35)39)30(38)33-26(23-11-5-2-6-12-23)15-14-21-8-3-1-4-9-21/h1-13,18,20,26,37H,14-17,19H2,(H,33,38)

InChIKey

XGJMFBQTNZRCGX-UHFFFAOYSA-N

Compound name

2-[(3-chlorophenyl)methyl]-N-(1,3-diphenylpropyl)-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]+	542.18408	230.1
[M+Na]+	564.16602	234.6
[M-H]-	540.16952	238.3
[M+NH4]+	559.21062	231.8
[M+K]+	580.13996	226.5
[M+H-H2O]+	524.17406	216.5
[M+HCOO]-	586.17500	238.8
[M+CH3COO]-	600.19065	234.8
[M+Na-2H]-	562.15147	228.8
[M]+	541.17625	230.7
[M]-	541.17735	230.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

542.18408

230.1

[M+Na]+

564.16602

234.6

[M-H]-

540.16952

238.3

[M+NH4]+

559.21062

231.8

[M+K]+

580.13996

226.5

[M+H-H2O]+

524.17406

216.5

[M+HCOO]-

586.17500

238.8

[M+CH3COO]-

600.19065

234.8

[M+Na-2H]-

562.15147

228.8

[M]+

541.17625

230.7

[M]-

541.17735

230.7

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

Schembl4320125

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe