CID 455603

2-[[[(ethoxycarbonyl)hydroxyphosphonyl]oxy]methyl]-5-(cytosin-1'-yl)-1,3-oxathiolane

Structural Information

Molecular Formula
C11H16N3O7PS
SMILES
CCOC(=O)P(=O)(O)OC[C@H]1O[C@H](CS1)N2C=CC(=NC2=O)N
InChI
InChI=1S/C11H16N3O7PS/c1-2-19-11(16)22(17,18)20-5-9-21-8(6-23-9)14-4-3-7(12)13-10(14)15/h3-4,8-9H,2,5-6H2,1H3,(H,17,18)(H2,12,13,15)/t8-,9+/m1/s1
InChIKey
KPSFSKZFNZNTMH-BDAKNGLRSA-N
Compound name
[(2S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methoxy-ethoxycarbonylphosphinic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

365.04465 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.05193 174.4
[M+Na]+ 388.03387 180.0
[M-H]- 364.03737 176.5
[M+NH4]+ 383.07847 183.9
[M+K]+ 404.00781 179.8
[M+H-H2O]+ 348.04191 164.5
[M+HCOO]- 410.04285 192.8
[M+CH3COO]- 424.05850 208.9
[M+Na-2H]- 386.01932 172.7
[M]+ 365.04410 178.7
[M]- 365.04520 178.7
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.