CID 484339

Chembl3143221

Structural Information

Molecular Formula
C18H23Cl6N2O9P
SMILES
CCCC(=O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(OCC(Cl)(Cl)Cl)OCC(Cl)(Cl)Cl)N2C=C(C(=O)NC2=O)C
InChI
InChI=1S/C18H23Cl6N2O9P/c1-3-4-14(27)35-11-5-13(26-6-10(2)15(28)25-16(26)29)34-12(11)7-31-36(30,32-8-17(19,20)21)33-9-18(22,23)24/h6,11-13H,3-5,7-9H2,1-2H3,(H,25,28,29)/t11-,12+,13+/m0/s1
InChIKey
RYIMNXSLBGAQGG-YNEHKIRRSA-N
Compound name
[(2R,3S,5R)-2-[bis(2,2,2-trichloroethoxy)phosphoryloxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

651.92725 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 652.93453 220.0
[M+Na]+ 674.91647 224.1
[M-H]- 650.91997 218.2
[M+NH4]+ 669.96107 220.9
[M+K]+ 690.89041 224.4
[M+H-H2O]+ 634.92451 213.4
[M+HCOO]- 696.92545 207.7
[M+CH3COO]- 710.94110 248.3
[M+Na-2H]- 672.90192 215.8
[M]+ 651.92670 224.9
[M]- 651.92780 224.9
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.