CID 484341

Chembl3143165

Structural Information

Molecular Formula
C16H16Cl9N2O9P
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(Cl)(Cl)Cl
InChI
InChI=1S/C16H16Cl9N2O9P/c1-7-3-27(13(30)26-11(7)28)10-2-8(36-12(29)16(23,24)25)9(35-10)4-32-37(31,33-5-14(17,18)19)34-6-15(20,21)22/h3,8-10H,2,4-6H2,1H3,(H,26,28,30)/t8-,9+,10+/m0/s1
InChIKey
QDCHSCPXSCPRHU-IVZWLZJFSA-N
Compound name
[(2R,3S,5R)-2-[bis(2,2,2-trichloroethoxy)phosphoryloxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 2,2,2-trichloroacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

725.779 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 726.78628 235.8
[M+Na]+ 748.76822 235.4
[M-H]- 724.77172 228.3
[M+NH4]+ 743.81282 232.5
[M+K]+ 764.74216 240.3
[M+H-H2O]+ 708.77626 228.8
[M+HCOO]- 770.77720 211.4
[M+CH3COO]- 784.79285 252.0
[M+Na-2H]- 746.75367 226.8
[M]+ 725.77845 228.1
[M]- 725.77955 228.1
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.