CID 490251

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

Structural Information

Molecular Formula
C16H18IN3O6
SMILES
CN1C=CCC(=C1)C(=O)O[C@H]2C[C@@H](O[C@@H]2CO)N3C=C(C(=O)NC3=O)I
InChI
InChI=1S/C16H18IN3O6/c1-19-4-2-3-9(6-19)15(23)26-11-5-13(25-12(11)8-21)20-7-10(17)14(22)18-16(20)24/h2,4,6-7,11-13,21H,3,5,8H2,1H3,(H,18,22,24)/t11-,12+,13+/m0/s1
InChIKey
TXKQEOPCHDURHO-YNEHKIRRSA-N
Compound name
[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 1-methyl-4H-pyridine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

475.02402 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 476.03130 189.3
[M+Na]+ 498.01324 190.0
[M-H]- 474.01674 186.7
[M+NH4]+ 493.05784 192.1
[M+K]+ 513.98718 192.7
[M+H-H2O]+ 458.02128 176.5
[M+HCOO]- 520.02222 198.4
[M+CH3COO]- 534.03787 216.8
[M+Na-2H]- 495.99869 176.0
[M]+ 475.02347 186.9
[M]- 475.02457 186.9
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.