CID 511987

1-((2r,4s,5r)-4-hydroxy-5-hydroxymethyl-tetrahydro-furan-2-yl)-5-(2,3,3,4,4,5,5,6,6-nonafluoro-cyclohex-1-enyl)-1h-pyrimidine-2,4-dione

Structural Information

Molecular Formula
C15H11F9N2O5
SMILES
C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)C3=C(C(C(C(C3(F)F)(F)F)(F)F)(F)F)F)CO)O
InChI
InChI=1S/C15H11F9N2O5/c16-9-8(12(17,18)14(21,22)15(23,24)13(9,19)20)4-2-26(11(30)25-10(4)29)7-1-5(28)6(3-27)31-7/h2,5-7,27-28H,1,3H2,(H,25,29,30)/t5-,6+,7+/m0/s1
InChIKey
ROIZBDVPMJECDV-RRKCRQDMSA-N
Compound name
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2,3,3,4,4,5,5,6,6-nonafluorocyclohexen-1-yl)pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

470.05243 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 471.05971 184.2
[M+Na]+ 493.04165 200.1
[M-H]- 469.04515 180.0
[M+NH4]+ 488.08625 197.1
[M+K]+ 509.01559 194.2
[M+H-H2O]+ 453.04969 173.1
[M+HCOO]- 515.05063 188.6
[M+CH3COO]- 529.06628 226.3
[M+Na-2H]- 491.02710 182.1
[M]+ 470.05188 175.0
[M]- 470.05298 175.0
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.