CID 484337

Chembl3143218

Structural Information

Molecular Formula
C17H21Cl6N2O9P
SMILES
CCC(=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/C17H21Cl6N2O9P/c1-3-13(26)34-10-4-12(25-5-9(2)14(27)24-15(25)28)33-11(10)6-30-35(29,31-7-16(18,19)20)32-8-17(21,22)23/h5,10-12H,3-4,6-8H2,1-2H3,(H,24,27,28)/t10-,11+,12+/m0/s1
InChIKey
GSCLFLKOOYRDTN-QJPTWQEYSA-N
Compound name
[(2R,3S,5R)-2-[bis(2,2,2-trichloroethoxy)phosphoryloxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

637.91156 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 638.91884 216.3
[M+Na]+ 660.90078 220.7
[M-H]- 636.90428 214.5
[M+NH4]+ 655.94538 217.6
[M+K]+ 676.87472 221.2
[M+H-H2O]+ 620.90882 209.9
[M+HCOO]- 682.90976 204.2
[M+CH3COO]- 696.92541 246.1
[M+Na-2H]- 658.88623 212.4
[M]+ 637.91101 220.9
[M]- 637.91211 220.9
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.