PubChemLite - Schembl2891922 (C21H23FN4O5)

Structural Information

Molecular Formula

SMILES

CC(=O)N1CCCC(C1)N2C(=O)C(=C3C(=O)N(CCN3C2=O)CC4=CC=C(C=C4)F)O

InChI

InChI=1S/C21H23FN4O5/c1-13(27)23-8-2-3-16(12-23)26-20(30)18(28)17-19(29)24(9-10-25(17)21(26)31)11-14-4-6-15(22)7-5-14/h4-7,16,28H,2-3,8-12H2,1H3

InChIKey

JABNZCOSRUULGF-UHFFFAOYSA-N

Compound name

7-(1-acetylpiperidin-3-yl)-2-[(4-fluorophenyl)methyl]-9-hydroxy-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione

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]+	431.17253	204.9
[M+Na]+	453.15447	212.5
[M-H]-	429.15797	207.3
[M+NH4]+	448.19907	208.9
[M+K]+	469.12841	206.0
[M+H-H2O]+	413.16251	191.7
[M+HCOO]-	475.16345	212.6
[M+CH3COO]-	489.17910	228.4
[M+Na-2H]-	451.13992	201.8
[M]+	430.16470	201.1
[M]-	430.16580	201.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

431.17253

204.9

[M+Na]+

453.15447

212.5

[M-H]-

429.15797

207.3

[M+NH4]+

448.19907

208.9

[M+K]+

469.12841

206.0

[M+H-H2O]+

413.16251

191.7

[M+HCOO]-

475.16345

212.6

[M+CH3COO]-

489.17910

228.4

[M+Na-2H]-

451.13992

201.8

[M]+

430.16470

201.1

[M]-

430.16580

201.1

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

Schembl2891922

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe