CID 54692282

Schembl2898763

Structural Information

Molecular Formula
C21H23FN4O5
SMILES
CC(=O)N1CCC(CC1)N2C(=O)C(=C3C(=O)N(CCN3C2=O)CC4=CC=C(C=C4)F)O
InChI
InChI=1S/C21H23FN4O5/c1-13(27)23-8-6-16(7-9-23)26-20(30)18(28)17-19(29)24(10-11-25(17)21(26)31)12-14-2-4-15(22)5-3-14/h2-5,16,28H,6-12H2,1H3
InChIKey
XYSQLJSMRJOILO-UHFFFAOYSA-N
Compound name
7-(1-acetylpiperidin-4-yl)-2-[(4-fluorophenyl)methyl]-9-hydroxy-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

430.16525 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[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 (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe