CID 477170

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

Structural Information

Molecular Formula
C15H21N3O6S
SMILES
CCCC(=O)OCOC[C@H]1O[C@H](CS1)N2C=CC(=NC2=O)NC(=O)C
InChI
InChI=1S/C15H21N3O6S/c1-3-4-13(20)23-9-22-7-14-24-12(8-25-14)18-6-5-11(16-10(2)19)17-15(18)21/h5-6,12,14H,3-4,7-9H2,1-2H3,(H,16,17,19,21)/t12-,14+/m1/s1
InChIKey
JBOMTTABMNHJCO-OCCSQVGLSA-N
Compound name
[(2S,5R)-5-(4-acetamido-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

371.1151 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.12238 184.0
[M+Na]+ 394.10432 189.4
[M-H]- 370.10782 188.6
[M+NH4]+ 389.14892 193.9
[M+K]+ 410.07826 188.4
[M+H-H2O]+ 354.11236 175.5
[M+HCOO]- 416.11330 198.2
[M+CH3COO]- 430.12895 214.1
[M+Na-2H]- 392.08977 182.1
[M]+ 371.11455 190.6
[M]- 371.11565 190.6
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.