CID 3054752

71746-11-7

Structural Information

Molecular Formula
C21H33I3N3O9
SMILES
CC(=O)NC1=C(C(=C(C(=C1I)C(=O)NC)I)C[N+](C)(C[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)CC(CO)O)I
InChI
InChI=1S/C21H32I3N3O9/c1-9(30)26-18-16(23)11(15(22)14(17(18)24)21(36)25-2)5-27(3,4-10(31)7-28)6-12(32)19(34)20(35)13(33)8-29/h10,12-13,19-20,28-29,31-35H,4-8H2,1-3H3,(H-,25,26,30,36)/p+1/t10?,12-,13+,19+,20+,27?/m0/s1
InChIKey
FLMPBCDZSQBUOS-SQYVTDIQSA-O
Compound name
[3-acetamido-2,4,6-triiodo-5-(methylcarbamoyl)phenyl]methyl-(2,3-dihydroxypropyl)-methyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]azanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

851.9351 Da
Monoisotopic Mass

-2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 852.94238 310.9
[M+Na]+ 874.92432 313.9
[M-H]- 850.92782 315.4
[M+NH4]+ 869.96892 311.1
[M+K]+ 890.89826 311.0
[M+H-H2O]+ 834.93236 304.3
[M+HCOO]- 896.93330 306.0
[M+CH3COO]- 910.94895 253.2
[M+Na-2H]- 872.90977 300.2
[M]+ 851.93455 298.7
[M]- 851.93565 298.7
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.