CID 54690882

Schembl2898490

Structural Information

Molecular Formula
C21H19FN4O4
SMILES
CC(C1=CC=CC=N1)N2C(=O)C(=C3C(=O)N(CCN3C2=O)CC4=CC=C(C=C4)F)O
InChI
InChI=1S/C21H19FN4O4/c1-13(16-4-2-3-9-23-16)26-20(29)18(27)17-19(28)24(10-11-25(17)21(26)30)12-14-5-7-15(22)8-6-14/h2-9,13,27H,10-12H2,1H3
InChIKey
UQYWMHVAEPSFBA-UHFFFAOYSA-N
Compound name
2-[(4-fluorophenyl)methyl]-9-hydroxy-7-(1-pyridin-2-ylethyl)-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

410.13904 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.14632 199.7
[M+Na]+ 433.12826 209.3
[M-H]- 409.13176 202.9
[M+NH4]+ 428.17286 204.6
[M+K]+ 449.10220 201.9
[M+H-H2O]+ 393.13630 186.3
[M+HCOO]- 455.13724 211.4
[M+CH3COO]- 469.15289 207.2
[M+Na-2H]- 431.11371 200.1
[M]+ 410.13849 198.9
[M]- 410.13959 198.9
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