CID 484338

Chembl3143215

Structural Information

Molecular Formula
C18H23Cl6N2O9P
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)C(C)C
InChI
InChI=1S/C18H23Cl6N2O9P/c1-9(2)15(28)35-11-4-13(26-5-10(3)14(27)25-16(26)29)34-12(11)6-31-36(30,32-7-17(19,20)21)33-8-18(22,23)24/h5,9,11-13H,4,6-8H2,1-3H3,(H,25,27,29)/t11-,12+,13+/m0/s1
InChIKey
KMVPPVLRNSYANC-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] 2-methylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

651.92725 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 652.93453 216.6
[M+Na]+ 674.91647 220.6
[M-H]- 650.91997 215.1
[M+NH4]+ 669.96107 217.6
[M+K]+ 690.89041 221.5
[M+H-H2O]+ 634.92451 210.6
[M+HCOO]- 696.92545 203.9
[M+CH3COO]- 710.94110 249.0
[M+Na-2H]- 672.90192 212.1
[M]+ 651.92670 221.5
[M]- 651.92780 221.5
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.