Ioglucol (C18H24I3N3O9)

Structural Information

Molecular Formula

SMILES

CC(=O)N(CCO)C1=C(C(=C(C(=C1I)NC(=O)[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)I)C(=O)NC)I

InChI

InChI=1S/C18H24I3N3O9/c1-6(27)24(3-4-25)13-10(20)8(17(32)22-2)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

MKMHLTWTZQIVCH-SFNQMWQSSA-N

Compound name

3-[acetyl(2-hydroxyethyl)amino]-2,4,6-triiodo-N-methyl-5-[[(2R,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]+	807.871976	225.3
[M+Na]+	829.853918	208.3
[M-H]-	805.857424	213.3
[M+NH4]+	824.898523	308.7
[M+K]+	845.827858	224.3
[M+H-H2O]+	789.861960	212.2
[M+HCOO]-	851.862901	300.2
[M+CH3COO]-	865.878551	254.5
[M+Na-2H]-	827.839366	200.5
[M]+	806.86415142	218.6
[M]-	806.86524858	218.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

807.871976

225.3

[M+Na]+

829.853918

208.3

[M-H]-

805.857424

213.3

[M+NH4]+

824.898523

308.7

[M+K]+

845.827858

224.3

[M+H-H2O]+

789.861960

212.2

[M+HCOO]-

851.862901

300.2

[M+CH3COO]-

865.878551

254.5

[M+Na-2H]-

827.839366

200.5

[M]+

806.86415142

218.6

[M]-

806.86524858

218.6

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

Ioglucol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe