PubChemLite - Schembl2900890 (C20H22FN3O5)

Structural Information

Molecular Formula

SMILES

C1CC[C@@H]([C@@H](C1)N2C(=O)C(=C3C(=O)N(CCN3C2=O)CC4=CC=C(C=C4)F)O)O

InChI

InChI=1S/C20H22FN3O5/c21-13-7-5-12(6-8-13)11-22-9-10-23-16(18(22)27)17(26)19(28)24(20(23)29)14-3-1-2-4-15(14)25/h5-8,14-15,25-26H,1-4,9-11H2/t14-,15+/m1/s1

InChIKey

QZAKCRRNUXQAMJ-CABCVRRESA-N

Compound name

2-[(4-fluorophenyl)methyl]-9-hydroxy-7-[(1R,2S)-2-hydroxycyclohexyl]-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]+	404.16164	197.2
[M+Na]+	426.14358	204.9
[M-H]-	402.14708	199.7
[M+NH4]+	421.18818	203.2
[M+K]+	442.11752	198.3
[M+H-H2O]+	386.15162	184.9
[M+HCOO]-	448.15256	206.0
[M+CH3COO]-	462.16821	220.9
[M+Na-2H]-	424.12903	195.3
[M]+	403.15381	192.2
[M]-	403.15491	192.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

404.16164

197.2

[M+Na]+

426.14358

204.9

[M-H]-

402.14708

199.7

[M+NH4]+

421.18818

203.2

[M+K]+

442.11752

198.3

[M+H-H2O]+

386.15162

184.9

[M+HCOO]-

448.15256

206.0

[M+CH3COO]-

462.16821

220.9

[M+Na-2H]-

424.12903

195.3

[M]+

403.15381

192.2

[M]-

403.15491

192.2

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

Schembl2900890

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe