CID 6482242

[(2r,3s,5r)-3-acetoxy-5-[5-[(e)-2-iodovinyl]-2,4-dioxo-pyrimidin-1-yl]tetrahydrofuran-2-yl]methyl acetate

Structural Information

Molecular Formula
C15H17IN2O7
SMILES
CC(=O)OC[C@@H]1[C@H](C[C@@H](O1)N2C=C(C(=O)NC2=O)/C=C/I)OC(=O)C
InChI
InChI=1S/C15H17IN2O7/c1-8(19)23-7-12-11(24-9(2)20)5-13(25-12)18-6-10(3-4-16)14(21)17-15(18)22/h3-4,6,11-13H,5,7H2,1-2H3,(H,17,21,22)/b4-3+/t11-,12+,13+/m0/s1
InChIKey
PVXIONIEECWYSF-PZQWPYDESA-N
Compound name
[(2R,3S,5R)-3-acetyloxy-5-[5-[(E)-2-iodoethenyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

464.00806 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 465.01534 185.9
[M+Na]+ 486.99728 186.7
[M-H]- 463.00078 182.8
[M+NH4]+ 482.04188 191.4
[M+K]+ 502.97122 190.8
[M+H-H2O]+ 447.00532 174.6
[M+HCOO]- 509.00626 197.9
[M+CH3COO]- 523.02191 215.7
[M+Na-2H]- 484.98273 172.2
[M]+ 464.00751 187.2
[M]- 464.00861 187.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.