PubChemLite - Ioglunide (C18H24I3N3O9)

Structural Information

Molecular Formula

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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[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

Adduct

m/z

Predicted CCS (Å²)

[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 (Å²) per adduct calculated using CCSbase.

Ioglunide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe