PubChemLite - Schembl4335966 (C22H21ClN4O5)

Structural Information

Molecular Formula

SMILES

C1CC(=O)N(C1)CCNC(=O)C2=CN3C=CN(C(=O)C3=C(C2=O)O)CC4=CC(=CC=C4)Cl

InChI

InChI=1S/C22H21ClN4O5/c23-15-4-1-3-14(11-15)12-27-10-9-26-13-16(19(29)20(30)18(26)22(27)32)21(31)24-6-8-25-7-2-5-17(25)28/h1,3-4,9-11,13,30H,2,5-8,12H2,(H,24,31)

InChIKey

VZNVJFVRRMQLMF-UHFFFAOYSA-N

Compound name

2-[(3-chlorophenyl)methyl]-9-hydroxy-1,8-dioxo-N-[2-(2-oxopyrrolidin-1-yl)ethyl]pyrido[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]+	457.12734	205.6
[M+Na]+	479.10928	214.4
[M-H]-	455.11278	211.7
[M+NH4]+	474.15388	212.7
[M+K]+	495.08322	207.3
[M+H-H2O]+	439.11732	195.2
[M+HCOO]-	501.11826	217.4
[M+CH3COO]-	515.13391	231.5
[M+Na-2H]-	477.09473	204.1
[M]+	456.11951	209.1
[M]-	456.12061	209.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

457.12734

205.6

[M+Na]+

479.10928

214.4

[M-H]-

455.11278

211.7

[M+NH4]+

474.15388

212.7

[M+K]+

495.08322

207.3

[M+H-H2O]+

439.11732

195.2

[M+HCOO]-

501.11826

217.4

[M+CH3COO]-

515.13391

231.5

[M+Na-2H]-

477.09473

204.1

[M]+

456.11951

209.1

[M]-

456.12061

209.1

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

Schembl4335966

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe