CID 5279539

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

Structural Information

Molecular Formula
C15H16ClIN2O8
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)/Cl)CO
InChI
InChI=1S/C15H16ClIN2O8/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
LRGQCLKEVYNKLG-MUPMIOLBSA-N
Compound name
[(2R,3R,4R,5R)-4-acetyloxy-5-[5-[(E)-1-chloro-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

513.964 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 514.97128 191.8
[M+Na]+ 536.95322 193.1
[M-H]- 512.95672 188.1
[M+NH4]+ 531.99782 195.7
[M+K]+ 552.92716 196.4
[M+H-H2O]+ 496.96126 181.9
[M+HCOO]- 558.96220 197.5
[M+CH3COO]- 572.97785 221.6
[M+Na-2H]- 534.93867 176.3
[M]+ 513.96345 194.6
[M]- 513.96455 194.6
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.