CID 5279543

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

Structural Information

Molecular Formula
C13H14I2N2O6
SMILES
CC(=O)O[C@@H]1C[C@H](O[C@H]1N2C=C(C(=O)NC2=O)/C(=C\I)/I)CO
InChI
InChI=1S/C13H14I2N2O6/c1-6(19)22-10-2-7(5-18)23-12(10)17-4-8(9(15)3-14)11(20)16-13(17)21/h3-4,7,10,12,18H,2,5H2,1H3,(H,16,20,21)/b9-3+/t7-,10+,12+/m0/s1
InChIKey
OYIRMKDNTZPEQB-ZIEUBTEJSA-N
Compound name
[(2R,3R,5S)-2-[5-[(E)-1,2-diiodoethenyl]-2,4-dioxopyrimidin-1-yl]-5-(hydroxymethyl)oxolan-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

547.8941 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 548.90138 181.5
[M+Na]+ 570.88332 174.7
[M-H]- 546.88682 172.5
[M+NH4]+ 565.92792 182.7
[M+K]+ 586.85726 184.1
[M+H-H2O]+ 530.89136 168.6
[M+HCOO]- 592.89230 186.7
[M+CH3COO]- 606.90795 220.8
[M+Na-2H]- 568.86877 163.1
[M]+ 547.89355 177.5
[M]- 547.89465 177.5
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.