CID 5279538

[(2r,3r,4r,5r)-4-acetoxy-5-[5-[(e)-1-bromo-2-iodo-vinyl]-2,4-dioxo-pyrimidin-1-yl]-2-(hydroxymethyl)tetrahydrofuran-3-yl] acetate

Structural Information

Molecular Formula
C15H16BrIN2O8
SMILES
CC(=O)O[C@@H]1[C@H](O[C@H]([C@@H]1OC(=O)C)N2C=C(C(=O)NC2=O)/C(=C\I)/Br)CO
InChI
InChI=1S/C15H16BrIN2O8/c1-6(21)25-11-10(5-20)27-14(12(11)26-7(2)22)19-4-8(9(16)3-17)13(23)18-15(19)24/h3-4,10-12,14,20H,5H2,1-2H3,(H,18,23,24)/b9-3+/t10-,11-,12-,14-/m1/s1
InChIKey
NZSATQSLJQEUDH-MUPMIOLBSA-N
Compound name
[(2R,3R,4R,5R)-4-acetyloxy-5-[5-[(E)-1-bromo-2-iodoethenyl]-2,4-dioxopyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

557.91345 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 558.92073 195.7
[M+Na]+ 580.90267 198.6
[M-H]- 556.90617 194.3
[M+NH4]+ 575.94727 200.9
[M+K]+ 596.87661 194.9
[M+H-H2O]+ 540.91071 190.3
[M+HCOO]- 602.91165 203.5
[M+CH3COO]- 616.92730 225.3
[M+Na-2H]- 578.88812 182.2
[M]+ 557.91290 213.4
[M]- 557.91400 213.4
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.