CID 198369

58199-95-4

Structural Information

Molecular Formula
C16H19I3N2O8
SMILES
CC(=O)NC1=C(C(=C(C(=C1I)C(=O)NC)I)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)I
InChI
InChI=1S/C16H19I3N2O8/c1-4(23)21-10-7(17)6(15(27)20-2)8(18)14(9(10)19)29-16-13(26)12(25)11(24)5(3-22)28-16/h5,11-13,16,22,24-26H,3H2,1-2H3,(H,20,27)(H,21,23)/t5-,11-,12+,13-,16+/m1/s1
InChIKey
NGOYURKHFAWGEJ-TVKQLUOBSA-N
Compound name
3-acetamido-2,4,6-triiodo-N-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

747.8276 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 748.83488 216.9
[M+Na]+ 770.81682 202.7
[M-H]- 746.82032 207.2
[M+NH4]+ 765.86142 212.0
[M+K]+ 786.79076 217.2
[M+H-H2O]+ 730.82486 203.3
[M+HCOO]- 792.82580 215.6
[M+CH3COO]- 806.84145 247.3
[M+Na-2H]- 768.80227 195.2
[M]+ 747.82705 210.4
[M]- 747.82815 210.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.