CID 68761

Ioglunide

Structural Information

Molecular Formula
C18H24I3N3O9
SMILES
CC(=O)N(C)C1=C(C(=C(C(=C1I)NC(=O)[C@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)I)C(=O)NCCO)I
InChI
InChI=1S/C18H24I3N3O9/c1-6(27)24(2)13-10(20)8(17(32)22-3-4-25)9(19)12(11(13)21)23-18(33)16(31)15(30)14(29)7(28)5-26/h7,14-16,25-26,28-31H,3-5H2,1-2H3,(H,22,32)(H,23,33)/t7-,14-,15+,16+/m1/s1
InChIKey
ODYPLCHSCOJEIZ-GMYJMXFCSA-N
Compound name
3-[acetyl(methyl)amino]-N-(2-hydroxyethyl)-2,4,6-triiodo-5-[[(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

11
References

418
Patents

806.8647 Da
Monoisotopic Mass

-2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 807.87198 225.3
[M+Na]+ 829.85392 208.3
[M-H]- 805.85742 213.3
[M+NH4]+ 824.89852 308.7
[M+K]+ 845.82786 224.3
[M+H-H2O]+ 789.86196 212.2
[M+HCOO]- 851.86290 300.2
[M+CH3COO]- 865.87855 254.5
[M+Na-2H]- 827.83937 200.5
[M]+ 806.86415 218.6
[M]- 806.86525 218.6
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.