CID 15957670

N-[[(2r,3s,5r)-3-hydroxy-5-(5-iodo-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]methyl]-4-methyl-benzenesulfonamide

Structural Information

Molecular Formula
C16H18IN3O6S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)NC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)I)O
InChI
InChI=1S/C16H18IN3O6S/c1-9-2-4-10(5-3-9)27(24,25)18-7-13-12(21)6-14(26-13)20-8-11(17)15(22)19-16(20)23/h2-5,8,12-14,18,21H,6-7H2,1H3,(H,19,22,23)/t12-,13+,14+/m0/s1
InChIKey
ZTFFDYGORZXABM-BFHYXJOUSA-N
Compound name
N-[[(2R,3S,5R)-3-hydroxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]-4-methylbenzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

506.9961 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 508.00338 202.8
[M+Na]+ 529.98532 204.0
[M-H]- 505.98882 201.8
[M+NH4]+ 525.02992 206.0
[M+K]+ 545.95926 205.4
[M+H-H2O]+ 489.99336 191.3
[M+HCOO]- 551.99430 210.4
[M+CH3COO]- 566.00995 221.9
[M+Na-2H]- 527.97077 191.0
[M]+ 506.99555 202.0
[M]- 506.99665 202.0
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.