CID 464616

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

Structural Information

Molecular Formula
C26H36F3N4O12P
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(F)(F)F)N4C=C(C(=O)NC4=O)C
InChI
InChI=1S/C26H36F3N4O12P/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
PWZDHTXKVQHXIU-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-trifluoroethyl phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

684.20197 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 685.20925 246.4
[M+Na]+ 707.19119 249.6
[M-H]- 683.19469 249.3
[M+NH4]+ 702.23579 239.6
[M+K]+ 723.16513 251.0
[M+H-H2O]+ 667.19923 233.0
[M+HCOO]- 729.20017 255.3
[M+CH3COO]- 743.21582 268.9
[M+Na-2H]- 705.17664 240.8
[M]+ 684.20142 240.4
[M]- 684.20252 240.4
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.