CID 15957667

[(2r,3s,5r)-2-(benzamidomethyl)-5-(5-iodo-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-3-yl] benzoate

Structural Information

Molecular Formula
C23H20IN3O6
SMILES
C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)I)CNC(=O)C3=CC=CC=C3)OC(=O)C4=CC=CC=C4
InChI
InChI=1S/C23H20IN3O6/c24-16-13-27(23(31)26-21(16)29)19-11-17(33-22(30)15-9-5-2-6-10-15)18(32-19)12-25-20(28)14-7-3-1-4-8-14/h1-10,13,17-19H,11-12H2,(H,25,28)(H,26,29,31)/t17-,18+,19+/m0/s1
InChIKey
HRBGKUWBMHQOJM-IPMKNSEASA-N
Compound name
[(2R,3S,5R)-2-(benzamidomethyl)-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

561.0397 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 562.04698 215.3
[M+Na]+ 584.02892 213.3
[M-H]- 560.03242 217.3
[M+NH4]+ 579.07352 215.1
[M+K]+ 600.00286 215.5
[M+H-H2O]+ 544.03696 200.3
[M+HCOO]- 606.03790 227.1
[M+CH3COO]- 620.05355 235.2
[M+Na-2H]- 582.01437 202.2
[M]+ 561.03915 212.4
[M]- 561.04025 212.4
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.