CID 455801

Ddu-5'-(cl3et)2po4

Structural Information

Molecular Formula
C13H15Cl6N2O7P
SMILES
C1C[C@@H](O[C@@H]1COP(=O)(OCC(Cl)(Cl)Cl)OCC(Cl)(Cl)Cl)N2C=CC(=O)NC2=O
InChI
InChI=1S/C13H15Cl6N2O7P/c14-12(15,16)6-26-29(24,27-7-13(17,18)19)25-5-8-1-2-10(28-8)21-4-3-9(22)20-11(21)23/h3-4,8,10H,1-2,5-7H2,(H,20,22,23)/t8-,10+/m0/s1
InChIKey
JTYAQZMLGUQZTH-WCBMZHEXSA-N
Compound name
[(2S,5R)-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl bis(2,2,2-trichloroethyl) phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

551.8748 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 552.88208 204.9
[M+Na]+ 574.86402 209.8
[M-H]- 550.86752 202.2
[M+NH4]+ 569.90862 208.4
[M+K]+ 590.83796 209.0
[M+H-H2O]+ 534.87206 197.4
[M+HCOO]- 596.87300 193.4
[M+CH3COO]- 610.88865 231.8
[M+Na-2H]- 572.84947 202.4
[M]+ 551.87425 205.9
[M]- 551.87535 205.9
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.