CID 54692291

Schembl2898704

Structural Information

Molecular Formula
C21H24FN3O5
SMILES
CC1(CC(CCO1)N2C(=O)C(=C3C(=O)N(CCN3C2=O)CC4=CC=C(C=C4)F)O)C
InChI
InChI=1S/C21H24FN3O5/c1-21(2)11-15(7-10-30-21)25-19(28)17(26)16-18(27)23(8-9-24(16)20(25)29)12-13-3-5-14(22)6-4-13/h3-6,15,26H,7-12H2,1-2H3
InChIKey
OJUONRCPLCJFMW-UHFFFAOYSA-N
Compound name
7-(2,2-dimethyloxan-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

6
Patents

417.17 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 418.17728 201.6
[M+Na]+ 440.15922 210.8
[M-H]- 416.16272 206.4
[M+NH4]+ 435.20382 208.6
[M+K]+ 456.13316 206.1
[M+H-H2O]+ 400.16726 189.0
[M+HCOO]- 462.16820 210.7
[M+CH3COO]- 476.18385 225.7
[M+Na-2H]- 438.14467 201.1
[M]+ 417.16945 199.8
[M]- 417.17055 199.8
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