CID 471526

Chembl171286

Structural Information

Molecular Formula
C13H16FN3O4
SMILES
CCCC(=O)OC[C@@H]1C=C[C@@H](O1)N2C=C(C(=NC2=O)N)F
InChI
InChI=1S/C13H16FN3O4/c1-2-3-11(18)20-7-8-4-5-10(21-8)17-6-9(14)12(15)16-13(17)19/h4-6,8,10H,2-3,7H2,1H3,(H2,15,16,19)/t8-,10+/m0/s1
InChIKey
HOAMSYYSYJNYEG-WCBMZHEXSA-N
Compound name
[(2S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

297.1125 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.11978 165.4
[M+Na]+ 320.10172 174.2
[M-H]- 296.10522 169.1
[M+NH4]+ 315.14632 178.1
[M+K]+ 336.07566 172.2
[M+H-H2O]+ 280.10976 156.1
[M+HCOO]- 342.11070 185.4
[M+CH3COO]- 356.12635 203.6
[M+Na-2H]- 318.08717 166.0
[M]+ 297.11195 167.5
[M]- 297.11305 167.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.