CID 484340

Chembl3143219

Structural Information

Molecular Formula
C16H18Cl7N2O9P
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)CCl
InChI
InChI=1S/C16H18Cl7N2O9P/c1-8-4-25(14(28)24-13(8)27)11-2-9(34-12(26)3-17)10(33-11)5-30-35(29,31-6-15(18,19)20)32-7-16(21,22)23/h4,9-11H,2-3,5-7H2,1H3,(H,24,27,28)/t9-,10+,11+/m0/s1
InChIKey
UEIRXTUTSJMIJM-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] 2-chloroacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

657.85693 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 658.86421 218.9
[M+Na]+ 680.84615 222.1
[M-H]- 656.84965 215.2
[M+NH4]+ 675.89075 218.9
[M+K]+ 696.82009 223.8
[M+H-H2O]+ 640.85419 212.5
[M+HCOO]- 702.85513 202.6
[M+CH3COO]- 716.87078 247.0
[M+Na-2H]- 678.83160 213.4
[M]+ 657.85638 219.6
[M]- 657.85748 219.6
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.