CID 3012049

[(2s,5r)-5-(4-amino-2-oxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]methyl bis(2,2,2-trichloroethyl) phosphate

Structural Information

Molecular Formula
C13H16Cl6N3O6P
SMILES
C1C[C@@H](O[C@@H]1COP(=O)(OCC(Cl)(Cl)Cl)OCC(Cl)(Cl)Cl)N2C=CC(=NC2=O)N
InChI
InChI=1S/C13H16Cl6N3O6P/c14-12(15,16)6-26-29(24,27-7-13(17,18)19)25-5-8-1-2-10(28-8)22-4-3-9(20)21-11(22)23/h3-4,8,10H,1-2,5-7H2,(H2,20,21,23)/t8-,10+/m0/s1
InChIKey
VHAQGBIWCIIBBX-WCBMZHEXSA-N
Compound name
[(2S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl bis(2,2,2-trichloroethyl) phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

550.8908 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 551.89808 209.5
[M+Na]+ 573.88002 213.9
[M-H]- 549.88352 207.1
[M+NH4]+ 568.92462 213.1
[M+K]+ 589.85396 213.3
[M+H-H2O]+ 533.88806 201.5
[M+HCOO]- 595.88900 199.1
[M+CH3COO]- 609.90465 236.2
[M+Na-2H]- 571.86547 206.4
[M]+ 550.89025 210.1
[M]- 550.89135 210.1
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.