CID 54692331

Schembl2900598

Structural Information

Molecular Formula
C19H21FN4O4
SMILES
C1CNCCC1N2C(=O)C(=C3C(=O)N(CCN3C2=O)CC4=CC=C(C=C4)F)O
InChI
InChI=1S/C19H21FN4O4/c20-13-3-1-12(2-4-13)11-22-9-10-23-15(17(22)26)16(25)18(27)24(19(23)28)14-5-7-21-8-6-14/h1-4,14,21,25H,5-11H2
InChIKey
MLPYMHWHXOZJIX-UHFFFAOYSA-N
Compound name
2-[(4-fluorophenyl)methyl]-9-hydroxy-7-piperidin-4-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

388.1547 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.16198 195.4
[M+Na]+ 411.14392 203.0
[M-H]- 387.14742 196.4
[M+NH4]+ 406.18852 200.5
[M+K]+ 427.11786 195.2
[M+H-H2O]+ 371.15196 182.5
[M+HCOO]- 433.15290 203.1
[M+CH3COO]- 447.16855 201.6
[M+Na-2H]- 409.12937 194.4
[M]+ 388.15415 188.8
[M]- 388.15525 188.8
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