CID 54692303

Schembl2898803

Structural Information

Molecular Formula
C18H18FN3O5
SMILES
C1COCC1N2C(=O)C(=C3C(=O)N(CCN3C2=O)CC4=CC=C(C=C4)F)O
InChI
InChI=1S/C18H18FN3O5/c19-12-3-1-11(2-4-12)9-20-6-7-21-14(16(20)24)15(23)17(25)22(18(21)26)13-5-8-27-10-13/h1-4,13,23H,5-10H2
InChIKey
PUGMKFUMLXCVNQ-UHFFFAOYSA-N
Compound name
2-[(4-fluorophenyl)methyl]-9-hydroxy-7-(oxolan-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

4
Patents

375.12305 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 376.13033 186.4
[M+Na]+ 398.11227 195.8
[M-H]- 374.11577 191.8
[M+NH4]+ 393.15687 195.0
[M+K]+ 414.08621 191.1
[M+H-H2O]+ 358.12031 175.5
[M+HCOO]- 420.12125 199.1
[M+CH3COO]- 434.13690 195.6
[M+Na-2H]- 396.09772 185.1
[M]+ 375.12250 185.2
[M]- 375.12360 185.2
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