CID 54692292

Schembl2892100

Structural Information

Molecular Formula
C21H18FN3O5
SMILES
COC1=CC=C(C=C1)N2C(=O)C(=C3C(=O)N(CCN3C2=O)CC4=CC=C(C=C4)F)O
InChI
InChI=1S/C21H18FN3O5/c1-30-16-8-6-15(7-9-16)25-20(28)18(26)17-19(27)23(10-11-24(17)21(25)29)12-13-2-4-14(22)5-3-13/h2-9,26H,10-12H2,1H3
InChIKey
OSTWBMFHEWVPOQ-UHFFFAOYSA-N
Compound name
2-[(4-fluorophenyl)methyl]-9-hydroxy-7-(4-methoxyphenyl)-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

411.12305 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 412.13033 198.4
[M+Na]+ 434.11227 209.0
[M-H]- 410.11577 203.4
[M+NH4]+ 429.15687 204.9
[M+K]+ 450.08621 202.4
[M+H-H2O]+ 394.12031 185.4
[M+HCOO]- 456.12125 212.6
[M+CH3COO]- 470.13690 224.6
[M+Na-2H]- 432.09772 199.3
[M]+ 411.12250 199.6
[M]- 411.12360 199.6
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

No patent data available for this compound.