CID 488963

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

Structural Information

Molecular Formula
C12H17N3O4S
SMILES
CCCC(=O)OC[C@H]1O[C@H](CS1)N2C=CC(=NC2=O)N
InChI
InChI=1S/C12H17N3O4S/c1-2-3-10(16)18-6-11-19-9(7-20-11)15-5-4-8(13)14-12(15)17/h4-5,9,11H,2-3,6-7H2,1H3,(H2,13,14,17)/t9-,11+/m1/s1
InChIKey
BOBDOFSSPAYFSX-KOLCDFICSA-N
Compound name
[(2S,5R)-5-(4-amino-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

299.09396 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.10124 166.7
[M+Na]+ 322.08318 174.2
[M-H]- 298.08668 171.3
[M+NH4]+ 317.12778 179.8
[M+K]+ 338.05712 172.2
[M+H-H2O]+ 282.09122 158.9
[M+HCOO]- 344.09216 181.8
[M+CH3COO]- 358.10781 200.6
[M+Na-2H]- 320.06863 165.6
[M]+ 299.09341 170.0
[M]- 299.09451 170.0
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.