PubChemLite - Schembl14510807 (C24H22ClN3O4)

Structural Information

Molecular Formula

SMILES

CN(CC1=CC=CC=C1)C(=O)C2=CN3CCN(C(=O)C3=C(C2=O)O)CC4=CC(=CC=C4)Cl

InChI

InChI=1S/C24H22ClN3O4/c1-26(13-16-6-3-2-4-7-16)23(31)19-15-27-10-11-28(14-17-8-5-9-18(25)12-17)24(32)20(27)22(30)21(19)29/h2-9,12,15,30H,10-11,13-14H2,1H3

InChIKey

PKQZUUFATRFXLP-UHFFFAOYSA-N

Compound name

N-benzyl-2-[(3-chlorophenyl)methyl]-9-hydroxy-N-methyl-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]+	452.13716	206.0
[M+Na]+	474.11910	213.4
[M-H]-	450.12260	213.7
[M+NH4]+	469.16370	213.1
[M+K]+	490.09304	207.2
[M+H-H2O]+	434.12714	194.7
[M+HCOO]-	496.12808	217.8
[M+CH3COO]-	510.14373	234.8
[M+Na-2H]-	472.10455	206.2
[M]+	451.12933	209.0
[M]-	451.13043	209.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

452.13716

206.0

[M+Na]+

474.11910

213.4

[M-H]-

450.12260

213.7

[M+NH4]+

469.16370

213.1

[M+K]+

490.09304

207.2

[M+H-H2O]+

434.12714

194.7

[M+HCOO]-

496.12808

217.8

[M+CH3COO]-

510.14373

234.8

[M+Na-2H]-

472.10455

206.2

[M]+

451.12933

209.0

[M]-

451.13043

209.0

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

Schembl14510807

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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