CID 490254

[(2r,5r)-2-acetonyl-5-(5-iodo-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-3-yl] 1-methyl-4h-pyridine-3-carboxylate

Structural Information

Molecular Formula
C18H20IN3O6
SMILES
CC(=O)C[C@@H]1C(C[C@@H](O1)N2C=C(C(=O)NC2=O)I)OC(=O)C3=CN(C=CC3)C
InChI
InChI=1S/C18H20IN3O6/c1-10(23)6-13-14(28-17(25)11-4-3-5-21(2)8-11)7-15(27-13)22-9-12(19)16(24)20-18(22)26/h3,5,8-9,13-15H,4,6-7H2,1-2H3,(H,20,24,26)/t13-,14?,15-/m1/s1
InChIKey
BVPXKDLBYNSVEM-GIJJTGMTSA-N
Compound name
[(2R,5R)-5-(5-iodo-2,4-dioxopyrimidin-1-yl)-2-(2-oxopropyl)oxolan-3-yl] 1-methyl-4H-pyridine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

501.03967 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 502.04695 194.5
[M+Na]+ 524.02889 194.7
[M-H]- 500.03239 192.9
[M+NH4]+ 519.07349 196.8
[M+K]+ 540.00283 197.8
[M+H-H2O]+ 484.03693 181.4
[M+HCOO]- 546.03787 203.7
[M+CH3COO]- 560.05352 224.6
[M+Na-2H]- 522.01434 179.9
[M]+ 501.03912 193.2
[M]- 501.04022 193.2
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.