CID 455604

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

Structural Information

Molecular Formula
C9H12N3O7PS
SMILES
C1[C@@H](O[C@@H](S1)COP(=O)(C(=O)O)O)N2C=CC(=NC2=O)N
InChI
InChI=1S/C9H12N3O7PS/c10-5-1-2-12(8(13)11-5)6-4-21-7(19-6)3-18-20(16,17)9(14)15/h1-2,6-7H,3-4H2,(H,14,15)(H,16,17)(H2,10,11,13)/t6-,7+/m1/s1
InChIKey
YXRYHVOXZABZAA-RQJHMYQMSA-N
Compound name
[[(2S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methoxy-hydroxyphosphoryl]formic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

337.01337 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.02065 165.9
[M+Na]+ 360.00259 171.8
[M-H]- 336.00609 166.8
[M+NH4]+ 355.04719 175.7
[M+K]+ 375.97653 171.2
[M+H-H2O]+ 320.01063 156.5
[M+HCOO]- 382.01157 183.4
[M+CH3COO]- 396.02722 201.5
[M+Na-2H]- 357.98804 164.6
[M]+ 337.01282 167.7
[M]- 337.01392 167.7
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.