CID 5279537

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

Structural Information

Molecular Formula
C15H16I2N2O8
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)/I)CO
InChI
InChI=1S/C15H16I2N2O8/c1-6(21)25-11-10(5-20)27-14(12(11)26-7(2)22)19-4-8(9(17)3-16)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
LLQSJKIZGJCELP-MUPMIOLBSA-N
Compound name
[(2R,3R,4R,5R)-4-acetyloxy-5-[5-[(E)-1,2-diiodoethenyl]-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

605.8996 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 606.90688 192.6
[M+Na]+ 628.88882 185.4
[M-H]- 604.89232 183.9
[M+NH4]+ 623.93342 191.9
[M+K]+ 644.86276 195.8
[M+H-H2O]+ 588.89686 179.7
[M+HCOO]- 650.89780 196.9
[M+CH3COO]- 664.91345 229.9
[M+Na-2H]- 626.87427 172.6
[M]+ 605.89905 190.6
[M]- 605.90015 190.6
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.