PubChemLite - Schembl2895163 (C21H23FN4O6)

Structural Information

Molecular Formula

SMILES

CC(=O)N1CCOCC1CN2C(=O)C(=C3C(=O)N(CCN3C2=O)CC4=CC=C(C=C4)F)O

InChI

InChI=1S/C21H23FN4O6/c1-13(27)24-8-9-32-12-16(24)11-26-20(30)18(28)17-19(29)23(6-7-25(17)21(26)31)10-14-2-4-15(22)5-3-14/h2-5,16,28H,6-12H2,1H3

InChIKey

RPSZKLRTLZRIGY-UHFFFAOYSA-N

Compound name

7-[(4-acetylmorpholin-3-yl)methyl]-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]+	447.16744	208.7
[M+Na]+	469.14938	216.4
[M-H]-	445.15288	211.9
[M+NH4]+	464.19398	210.7
[M+K]+	485.12332	211.6
[M+H-H2O]+	429.15742	195.3
[M+HCOO]-	491.15836	215.7
[M+CH3COO]-	505.17401	231.2
[M+Na-2H]-	467.13483	206.0
[M]+	446.15961	207.0
[M]-	446.16071	207.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

447.16744

208.7

[M+Na]+

469.14938

216.4

[M-H]-

445.15288

211.9

[M+NH4]+

464.19398

210.7

[M+K]+

485.12332

211.6

[M+H-H2O]+

429.15742

195.3

[M+HCOO]-

491.15836

215.7

[M+CH3COO]-

505.17401

231.2

[M+Na-2H]-

467.13483

206.0

[M]+

446.15961

207.0

[M]-

446.16071

207.0

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

Schembl2895163

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe