CID 22216054

2'-deoxy-5-(tridecafluorohexyl)uridine

Structural Information

Molecular Formula
C15H11F13N2O5
SMILES
C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)CO)O
InChI
InChI=1S/C15H11F13N2O5/c16-10(17,11(18,19)12(20,21)13(22,23)14(24,25)15(26,27)28)4-2-30(9(34)29-8(4)33)7-1-5(32)6(3-31)35-7/h2,5-7,31-32H,1,3H2,(H,29,33,34)/t5-,6+,7+/m0/s1
InChIKey
JJXLHDOGDUREHR-RRKCRQDMSA-N
Compound name
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

546.046 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 547.05328 207.0
[M+Na]+ 569.03522 216.2
[M-H]- 545.03872 194.5
[M+NH4]+ 564.07982 208.0
[M+K]+ 585.00916 211.7
[M+H-H2O]+ 529.04326 192.7
[M+HCOO]- 591.04420 199.6
[M+CH3COO]- 605.05985 237.2
[M+Na-2H]- 567.02067 207.9
[M]+ 546.04545 187.8
[M]- 546.04655 187.8
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

patents stripe