PubChemLite - Schembl14510815 (C22H20FN5O5)

Structural Information

Molecular Formula

SMILES

COC1=NC(=NC=C1)CNC(=O)C2=CN3CCN(C(=O)C3=C(C2=O)O)CC4=CC=C(C=C4)F

InChI

InChI=1S/C22H20FN5O5/c1-33-17-6-7-24-16(26-17)10-25-21(31)15-12-27-8-9-28(11-13-2-4-14(23)5-3-13)22(32)18(27)20(30)19(15)29/h2-7,12,30H,8-11H2,1H3,(H,25,31)

InChIKey

KLEHIWMLZCLHDR-UHFFFAOYSA-N

Compound name

2-[(4-fluorophenyl)methyl]-9-hydroxy-N-[(4-methoxypyrimidin-2-yl)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]+	454.15212	208.8
[M+Na]+	476.13406	216.8
[M-H]-	452.13756	212.0
[M+NH4]+	471.17866	211.5
[M+K]+	492.10800	210.3
[M+H-H2O]+	436.14210	195.0
[M+HCOO]-	498.14304	221.4
[M+CH3COO]-	512.15869	234.4
[M+Na-2H]-	474.11951	210.0
[M]+	453.14429	209.1
[M]-	453.14539	209.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

454.15212

208.8

[M+Na]+

476.13406

216.8

[M-H]-

452.13756

212.0

[M+NH4]+

471.17866

211.5

[M+K]+

492.10800

210.3

[M+H-H2O]+

436.14210

195.0

[M+HCOO]-

498.14304

221.4

[M+CH3COO]-

512.15869

234.4

[M+Na-2H]-

474.11951

210.0

[M]+

453.14429

209.1

[M]-

453.14539

209.1

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

Schembl14510815

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe