CID 3012051

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

Structural Information

Molecular Formula
C13H16F6N3O6P
SMILES
C1C[C@@H](O[C@@H]1COP(=O)(OCC(F)(F)F)OCC(F)(F)F)N2C=CC(=NC2=O)N
InChI
InChI=1S/C13H16F6N3O6P/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
KSSFETPPECXGND-WCBMZHEXSA-N
Compound name
[(2S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl bis(2,2,2-trifluoroethyl) phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

455.06808 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 456.07536 194.4
[M+Na]+ 478.05730 201.0
[M-H]- 454.06080 190.1
[M+NH4]+ 473.10190 200.4
[M+K]+ 494.03124 200.1
[M+H-H2O]+ 438.06534 179.4
[M+HCOO]- 500.06628 208.9
[M+CH3COO]- 514.08193 227.7
[M+Na-2H]- 476.04275 194.7
[M]+ 455.06753 190.8
[M]- 455.06863 190.8
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.