CID 488964

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

Structural Information

Molecular Formula
C14H19N3O5S
SMILES
CCCC(=O)OC[C@H]1O[C@H](CS1)N2C=CC(=NC2=O)NC(=O)C
InChI
InChI=1S/C14H19N3O5S/c1-3-4-12(19)21-7-13-22-11(8-23-13)17-6-5-10(15-9(2)18)16-14(17)20/h5-6,11,13H,3-4,7-8H2,1-2H3,(H,15,16,18,20)/t11-,13+/m1/s1
InChIKey
KRRPKDXPBZOKEE-YPMHNXCESA-N
Compound name
[(2S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

341.10455 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.11183 177.5
[M+Na]+ 364.09377 183.8
[M-H]- 340.09727 182.3
[M+NH4]+ 359.13837 188.9
[M+K]+ 380.06771 182.3
[M+H-H2O]+ 324.10181 169.4
[M+HCOO]- 386.10275 191.9
[M+CH3COO]- 400.11840 208.9
[M+Na-2H]- 362.07922 175.7
[M]+ 341.10400 182.5
[M]- 341.10510 182.5
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.