PubChemLite - Schembl2205290 (C19H20FN5O5)

Structural Information

Molecular Formula

SMILES

CN(C)C(=O)C(=O)N1CCN2C(=NC(=C(C2=O)O)C(=O)NCC3=CC=C(C=C3)F)C1

InChI

InChI=1S/C19H20FN5O5/c1-23(2)18(29)19(30)24-7-8-25-13(10-24)22-14(15(26)17(25)28)16(27)21-9-11-3-5-12(20)6-4-11/h3-6,26H,7-10H2,1-2H3,(H,21,27)

InChIKey

WJUPSOLWEDIGGP-UHFFFAOYSA-N

Compound name

8-[2-(dimethylamino)-2-oxoacetyl]-N-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxo-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidine-2-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]+	418.15212	194.9
[M+Na]+	440.13406	200.8
[M-H]-	416.13756	197.4
[M+NH4]+	435.17866	201.1
[M+K]+	456.10800	197.9
[M+H-H2O]+	400.14210	183.6
[M+HCOO]-	462.14304	209.0
[M+CH3COO]-	476.15869	231.7
[M+Na-2H]-	438.11951	195.0
[M]+	417.14429	194.4
[M]-	417.14539	194.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

418.15212

194.9

[M+Na]+

440.13406

200.8

[M-H]-

416.13756

197.4

[M+NH4]+

435.17866

201.1

[M+K]+

456.10800

197.9

[M+H-H2O]+

400.14210

183.6

[M+HCOO]-

462.14304

209.0

[M+CH3COO]-

476.15869

231.7

[M+Na-2H]-

438.11951

195.0

[M]+

417.14429

194.4

[M]-

417.14539

194.4

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

Schembl2205290

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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