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]+ 726.786276 235.8
[M+Na]+ 748.768218 235.4
[M-H]- 724.771724 228.3
[M+NH4]+ 743.812823 232.5
[M+K]+ 764.742158 240.3
[M+H-H2O]+ 708.776260 228.8
[M+HCOO]- 770.777201 211.4
[M+CH3COO]- 784.792851 252.0
[M+Na-2H]- 746.753666 226.8
[M]+ 725.77845142 228.1
[M]- 725.77954858 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.