CID 54692309

Schembl2898100

Structural Information

Molecular Formula
C18H20FN3O5
SMILES
CC(COC)N1C(=O)C(=C2C(=O)N(CCN2C1=O)CC3=CC=C(C=C3)F)O
InChI
InChI=1S/C18H20FN3O5/c1-11(10-27-2)22-17(25)15(23)14-16(24)20(7-8-21(14)18(22)26)9-12-3-5-13(19)6-4-12/h3-6,11,23H,7-10H2,1-2H3
InChIKey
JYJILUJILYHUJP-UHFFFAOYSA-N
Compound name
2-[(4-fluorophenyl)methyl]-9-hydroxy-7-(1-methoxypropan-2-yl)-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

377.1387 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.14598 187.3
[M+Na]+ 400.12792 197.1
[M-H]- 376.13142 188.9
[M+NH4]+ 395.17252 195.7
[M+K]+ 416.10186 192.1
[M+H-H2O]+ 360.13596 176.3
[M+HCOO]- 422.13690 200.6
[M+CH3COO]- 436.15255 218.9
[M+Na-2H]- 398.11337 187.3
[M]+ 377.13815 189.4
[M]- 377.13925 189.4
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