CID 54685065

Schembl2900890

Structural Information

Molecular Formula
C20H22FN3O5
SMILES
C1CC[C@@H]([C@@H](C1)N2C(=O)C(=C3C(=O)N(CCN3C2=O)CC4=CC=C(C=C4)F)O)O
InChI
InChI=1S/C20H22FN3O5/c21-13-7-5-12(6-8-13)11-22-9-10-23-16(18(22)27)17(26)19(28)24(20(23)29)14-3-1-2-4-15(14)25/h5-8,14-15,25-26H,1-4,9-11H2/t14-,15+/m1/s1
InChIKey
QZAKCRRNUXQAMJ-CABCVRRESA-N
Compound name
2-[(4-fluorophenyl)methyl]-9-hydroxy-7-[(1R,2S)-2-hydroxycyclohexyl]-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

403.15436 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.16164 197.2
[M+Na]+ 426.14358 204.9
[M-H]- 402.14708 199.7
[M+NH4]+ 421.18818 203.2
[M+K]+ 442.11752 198.3
[M+H-H2O]+ 386.15162 184.9
[M+HCOO]- 448.15256 206.0
[M+CH3COO]- 462.16821 220.9
[M+Na-2H]- 424.12903 195.3
[M]+ 403.15381 192.2
[M]- 403.15491 192.2
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

No patent data available for this compound.