CID 464614

Di[3'-(o)et-t]-5',5''-(2,2,2-triclet)mp

Structural Information

Molecular Formula
C26H36Cl3N4O12P
SMILES
CCO[C@H]1C[C@@H](O[C@@H]1COP(=O)(OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)OCC)OCC(Cl)(Cl)Cl)N4C=C(C(=O)NC4=O)C
InChI
InChI=1S/C26H36Cl3N4O12P/c1-5-39-16-7-20(32-9-14(3)22(34)30-24(32)36)44-18(16)11-41-46(38,43-13-26(27,28)29)42-12-19-17(40-6-2)8-21(45-19)33-10-15(4)23(35)31-25(33)37/h9-10,16-21H,5-8,11-13H2,1-4H3,(H,30,34,36)(H,31,35,37)/t16-,17-,18+,19+,20+,21+/m0/s1
InChIKey
WVQOVPVJAJJWSU-FLNLFJTMSA-N
Compound name
bis[[(2R,3S,5R)-3-ethoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] 2,2,2-trichloroethyl phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

732.1133 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 733.12058 245.4
[M+Na]+ 755.10252 249.2
[M-H]- 731.10602 251.4
[M+NH4]+ 750.14712 239.7
[M+K]+ 771.07646 250.7
[M+H-H2O]+ 715.11056 235.2
[M+HCOO]- 777.11150 243.4
[M+CH3COO]- 791.12715 269.9
[M+Na-2H]- 753.08797 209.9
[M]+ 732.11275 257.5
[M]- 732.11385 257.5
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.