PubChemLite - Schembl4330685 (C24H20ClN3O4)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)CCC(=O)NC2=CN3C=CN(C(=O)C3=C(C2=O)O)CC4=CC(=CC=C4)Cl

InChI

InChI=1S/C24H20ClN3O4/c25-18-8-4-7-17(13-18)14-28-12-11-27-15-19(22(30)23(31)21(27)24(28)32)26-20(29)10-9-16-5-2-1-3-6-16/h1-8,11-13,15,31H,9-10,14H2,(H,26,29)

InChIKey

PNVPOGOOSZGCBY-UHFFFAOYSA-N

Compound name

N-[2-[(3-chlorophenyl)methyl]-9-hydroxy-1,8-dioxopyrido[1,2-a]pyrazin-7-yl]-3-phenylpropanamide

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]+	450.12151	205.8
[M+Na]+	472.10345	215.0
[M-H]-	448.10695	212.8
[M+NH4]+	467.14805	212.5
[M+K]+	488.07739	207.1
[M+H-H2O]+	432.11149	194.4
[M+HCOO]-	494.11243	219.8
[M+CH3COO]-	508.12808	214.1
[M+Na-2H]-	470.08890	208.4
[M]+	449.11368	210.3
[M]-	449.11478	210.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

450.12151

205.8

[M+Na]+

472.10345

215.0

[M-H]-

448.10695

212.8

[M+NH4]+

467.14805

212.5

[M+K]+

488.07739

207.1

[M+H-H2O]+

432.11149

194.4

[M+HCOO]-

494.11243

219.8

[M+CH3COO]-

508.12808

214.1

[M+Na-2H]-

470.08890

208.4

[M]+

449.11368

210.3

[M]-

449.11478

210.3

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

Schembl4330685

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe