CID 9797838

[(2r,3s,5r)-5-(5-ethyl-2,4-dioxo-pyrimidin-1-yl)-3-hydroxy-tetrahydrothiophen-2-yl]methoxyphosphinic acid

Structural Information

Molecular Formula
C11H16N2O6PS
SMILES
CCC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](S2)CO[P+](=O)O)O
InChI
InChI=1S/C11H15N2O6PS/c1-2-6-4-13(11(16)12-10(6)15)9-3-7(14)8(21-9)5-19-20(17)18/h4,7-9,14H,2-3,5H2,1H3,(H-,12,15,16,17,18)/p+1/t7-,8+,9+/m0/s1
InChIKey
JNGKMRCDWYBBFK-DJLDLDEBSA-O
Compound name
[(2R,3S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxythiolan-2-yl]methoxy-hydroxy-oxophosphanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

335.04666 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.05394 165.5
[M+Na]+ 358.03588 172.4
[M-H]- 334.03938 165.6
[M+NH4]+ 353.08048 177.0
[M+K]+ 374.00982 163.3
[M+H-H2O]+ 318.04392 159.2
[M+HCOO]- 380.04486 182.2
[M+CH3COO]- 394.06051 192.1
[M+Na-2H]- 356.02133 162.9
[M]+ 335.04611 165.9
[M]- 335.04721 165.9
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.