PubChemLite - Schembl2202340 (C20H22FN5O5)

Structural Information

Molecular Formula

SMILES

CC1C2=NC(=C(C(=O)N2CCN1C(=O)C(=O)N(C)C)O)C(=O)NCC3=CC=C(C=C3)F

InChI

InChI=1S/C20H22FN5O5/c1-11-16-23-14(17(28)22-10-12-4-6-13(21)7-5-12)15(27)18(29)26(16)9-8-25(11)20(31)19(30)24(2)3/h4-7,11,27H,8-10H2,1-3H3,(H,22,28)

InChIKey

NAZHGEVTIBZBDT-UHFFFAOYSA-N

Compound name

8-[2-(dimethylamino)-2-oxoacetyl]-N-[(4-fluorophenyl)methyl]-3-hydroxy-9-methyl-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]+	432.16778	200.0
[M+Na]+	454.14972	206.3
[M-H]-	430.15322	202.7
[M+NH4]+	449.19432	205.9
[M+K]+	470.12366	203.3
[M+H-H2O]+	414.15776	188.8
[M+HCOO]-	476.15870	213.7
[M+CH3COO]-	490.17435	236.0
[M+Na-2H]-	452.13517	198.8
[M]+	431.15995	200.2
[M]-	431.16105	200.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

432.16778

200.0

[M+Na]+

454.14972

206.3

[M-H]-

430.15322

202.7

[M+NH4]+

449.19432

205.9

[M+K]+

470.12366

203.3

[M+H-H2O]+

414.15776

188.8

[M+HCOO]-

476.15870

213.7

[M+CH3COO]-

490.17435

236.0

[M+Na-2H]-

452.13517

198.8

[M]+

431.15995

200.2

[M]-

431.16105

200.2

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

Schembl2202340

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe