CID 54681851

Schembl2900673

Structural Information

Molecular Formula
C20H17FN4O5
SMILES
COC1=NC=C(C=C1)N2C(=O)C(=C3C(=O)N(CCN3C2=O)CC4=CC=C(C=C4)F)O
InChI
InChI=1S/C20H17FN4O5/c1-30-15-7-6-14(10-22-15)25-19(28)17(26)16-18(27)23(8-9-24(16)20(25)29)11-12-2-4-13(21)5-3-12/h2-7,10,26H,8-9,11H2,1H3
InChIKey
PPLRCKYUMNASJE-UHFFFAOYSA-N
Compound name
2-[(4-fluorophenyl)methyl]-9-hydroxy-7-(6-methoxypyridin-3-yl)-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

412.1183 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.12558 199.7
[M+Na]+ 435.10752 210.6
[M-H]- 411.11102 203.4
[M+NH4]+ 430.15212 204.7
[M+K]+ 451.08146 203.7
[M+H-H2O]+ 395.11556 186.1
[M+HCOO]- 457.11650 212.7
[M+CH3COO]- 471.13215 207.7
[M+Na-2H]- 433.09297 200.9
[M]+ 412.11775 200.9
[M]- 412.11885 200.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe