PubChemLite - Schembl4317915 (C22H21FN4O4S)

Structural Information

Molecular Formula

SMILES

CNC(=O)C1=C(C=CC(=C1)F)CCCN2CCN3C=C(C(=O)C(=C3C2=O)O)C4=NC=CS4

InChI

InChI=1S/C22H21FN4O4S/c1-24-20(30)15-11-14(23)5-4-13(15)3-2-7-26-8-9-27-12-16(21-25-6-10-32-21)18(28)19(29)17(27)22(26)31/h4-6,10-12,29H,2-3,7-9H2,1H3,(H,24,30)

InChIKey

SXXSYQBPVKEFIZ-UHFFFAOYSA-N

Compound name

5-fluoro-2-[3-[9-hydroxy-1,8-dioxo-7-(1,3-thiazol-2-yl)-3,4-dihydropyrido[1,2-a]pyrazin-2-yl]propyl]-N-methylbenzamide

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]+	457.13402	206.5
[M+Na]+	479.11596	215.0
[M-H]-	455.11946	211.3
[M+NH4]+	474.16056	213.6
[M+K]+	495.08990	207.6
[M+H-H2O]+	439.12400	196.2
[M+HCOO]-	501.12494	217.0
[M+CH3COO]-	515.14059	232.1
[M+Na-2H]-	477.10141	203.3
[M]+	456.12619	208.7
[M]-	456.12729	208.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

457.13402

206.5

[M+Na]+

479.11596

215.0

[M-H]-

455.11946

211.3

[M+NH4]+

474.16056

213.6

[M+K]+

495.08990

207.6

[M+H-H2O]+

439.12400

196.2

[M+HCOO]-

501.12494

217.0

[M+CH3COO]-

515.14059

232.1

[M+Na-2H]-

477.10141

203.3

[M]+

456.12619

208.7

[M]-

456.12729

208.7

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

Schembl4317915

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe