CID 477168

[(2s,5r)-5-(4-amino-2-oxo-pyrimidin-1-yl)-1,3-oxathiolan-2-yl]methoxymethyl butanoate

Structural Information

Molecular Formula
C13H19N3O5S
SMILES
CCCC(=O)OCOC[C@H]1O[C@H](CS1)N2C=CC(=NC2=O)N
InChI
InChI=1S/C13H19N3O5S/c1-2-3-11(17)20-8-19-6-12-21-10(7-22-12)16-5-4-9(14)15-13(16)18/h4-5,10,12H,2-3,6-8H2,1H3,(H2,14,15,18)/t10-,12+/m1/s1
InChIKey
GQMZIKATVZJSNV-PWSUYJOCSA-N
Compound name
[(2S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methoxymethyl butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

329.10455 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.11183 173.4
[M+Na]+ 352.09377 180.1
[M-H]- 328.09727 177.7
[M+NH4]+ 347.13837 185.1
[M+K]+ 368.06771 178.4
[M+H-H2O]+ 312.10181 165.2
[M+HCOO]- 374.10275 188.3
[M+CH3COO]- 388.11840 205.8
[M+Na-2H]- 350.07922 172.1
[M]+ 329.10400 178.3
[M]- 329.10510 178.3
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.