CID 9987939

3-[acetyl(methyl)amino]-n-(2-hydroxyethyl)-2,4,6-triiodo-5-(2,3,4,5,6-pentahydroxyhexanoylamino)benzamide

Structural Information

Molecular Formula
C18H24I3N3O9
SMILES
CC(=O)N(C)C1=C(C(=C(C(=C1I)NC(=O)C(C(C(C(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)
InChIKey
ODYPLCHSCOJEIZ-UHFFFAOYSA-N
Compound name
3-[acetyl(methyl)amino]-N-(2-hydroxyethyl)-2,4,6-triiodo-5-(2,3,4,5,6-pentahydroxyhexanoylamino)benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

285
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 251.1
[M+Na]+ 829.85392 234.5
[M+NH4]+ 824.89852 260.9
[M+K]+ 845.82786 261.0
[M-H]- 805.85742 262.6
[M+Na-2H]- 827.83937 223.8
[M]+ 806.86415 241.0
[M]- 806.86525 241.0
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.