CID 464369

3'-o-meso2-5'-di(cl3et)ump

Structural Information

Molecular Formula
C14H17Cl6N2O10PS
SMILES
CS(=O)(=O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(OCC(Cl)(Cl)Cl)OCC(Cl)(Cl)Cl)N2C=CC(=O)NC2=O
InChI
InChI=1S/C14H17Cl6N2O10PS/c1-34(26,27)32-8-4-11(22-3-2-10(23)21-12(22)24)31-9(8)5-28-33(25,29-6-13(15,16)17)30-7-14(18,19)20/h2-3,8-9,11H,4-7H2,1H3,(H,21,23,24)/t8-,9+,11+/m0/s1
InChIKey
MLKARJKIRUUAOX-IQJOONFLSA-N
Compound name
[(2R,3S,5R)-2-[bis(2,2,2-trichloroethoxy)phosphoryloxymethyl]-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] methanesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

645.8473 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 646.85458 212.4
[M+Na]+ 668.83652 215.9
[M-H]- 644.84002 212.0
[M+NH4]+ 663.88112 213.6
[M+K]+ 684.81046 217.8
[M+H-H2O]+ 628.84456 207.2
[M+HCOO]- 690.84550 197.9
[M+CH3COO]- 704.86115 242.3
[M+Na-2H]- 666.82197 212.1
[M]+ 645.84675 217.0
[M]- 645.84785 217.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.