CID 484336

Chembl3143216

Structural Information

Molecular Formula
C15H17Cl6N2O9P
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(OCC(Cl)(Cl)Cl)OCC(Cl)(Cl)Cl)OC=O
InChI
InChI=1S/C15H17Cl6N2O9P/c1-8-3-23(13(26)22-12(8)25)11-2-9(28-7-24)10(32-11)4-29-33(27,30-5-14(16,17)18)31-6-15(19,20)21/h3,7,9-11H,2,4-6H2,1H3,(H,22,25,26)/t9-,10+,11+/m0/s1
InChIKey
QPDAFULKWBJPTM-HBNTYKKESA-N
Compound name
[(2R,3S,5R)-2-[bis(2,2,2-trichloroethoxy)phosphoryloxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] formate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

609.8803 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 610.88758 211.6
[M+Na]+ 632.86952 216.8
[M-H]- 608.87302 209.8
[M+NH4]+ 627.91412 213.7
[M+K]+ 648.84346 217.1
[M+H-H2O]+ 592.87756 205.0
[M+HCOO]- 654.87850 200.5
[M+CH3COO]- 668.89415 241.5
[M+Na-2H]- 630.85497 208.9
[M]+ 609.87975 215.8
[M]- 609.88085 215.8
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.