CID 455596

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

Structural Information

Molecular Formula
C11H14N3O8PS
SMILES
CC(=O)NC1=NC(=O)N(C=C1)[C@H]2CS[C@H](O2)COC(=O)P(=O)(O)O
InChI
InChI=1S/C11H14N3O8PS/c1-6(15)12-7-2-3-14(10(16)13-7)8-5-24-9(22-8)4-21-11(17)23(18,19)20/h2-3,8-9H,4-5H2,1H3,(H2,18,19,20)(H,12,13,15,16)/t8-,9+/m1/s1
InChIKey
HSUPUTCTFNFQQU-BDAKNGLRSA-N
Compound name
[(2S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methoxycarbonylphosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

379.02393 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.03121 175.4
[M+Na]+ 402.01315 180.1
[M-H]- 378.01665 176.7
[M+NH4]+ 397.05775 183.6
[M+K]+ 417.98709 180.3
[M+H-H2O]+ 362.02119 165.9
[M+HCOO]- 424.02213 192.3
[M+CH3COO]- 438.03778 209.2
[M+Na-2H]- 399.99860 173.9
[M]+ 379.02338 178.9
[M]- 379.02448 178.9
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.