CID 5279529

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

Structural Information

Molecular Formula
C13H13IN2O6
SMILES
CC(=O)O[C@H]1C[C@@H](O[C@@H]1CO)N2C=C(C(=O)NC2=O)C#CI
InChI
InChI=1S/C13H13IN2O6/c1-7(18)21-9-4-11(22-10(9)6-17)16-5-8(2-3-14)12(19)15-13(16)20/h5,9-11,17H,4,6H2,1H3,(H,15,19,20)/t9-,10+,11+/m0/s1
InChIKey
OVLXTLYAUACSOW-HBNTYKKESA-N
Compound name
[(2R,3S,5R)-2-(hydroxymethyl)-5-[5-(2-iodoethynyl)-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

419.98184 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.98912 172.9
[M+Na]+ 442.97106 176.6
[M-H]- 418.97456 167.0
[M+NH4]+ 438.01566 178.3
[M+K]+ 458.94500 178.2
[M+H-H2O]+ 402.97910 156.3
[M+HCOO]- 464.98004 179.8
[M+CH3COO]- 478.99569 210.9
[M+Na-2H]- 440.95651 160.9
[M]+ 419.98129 166.4
[M]- 419.98239 166.4
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.