PubChemLite - Ioglucomide (C20H28I3N3O13)

Structural Information

Molecular Formula

SMILES

CNC(=O)C1=C(C(=C(C(=C1I)NC(=O)[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)I)NC(=O)[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)I

InChI

InChI=1S/C20H28I3N3O13/c1-24-18(37)6-7(21)10(25-19(38)16(35)14(33)12(31)4(29)2-27)9(23)11(8(6)22)26-20(39)17(36)15(34)13(32)5(30)3-28/h4-5,12-17,27-36H,2-3H2,1H3,(H,24,37)(H,25,38)(H,26,39)/t4-,5-,12-,13-,14+,15+,16-,17-/m1/s1

InChIKey

ASFIRRNYUOVVLY-JVOWFEOISA-N

Compound name

2,4,6-triiodo-N-methyl-3,5-bis[[(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]+	899.88288	269.6
[M+Na]+	921.86482	268.9
[M-H]-	897.86832	270.4
[M+NH4]+	916.90942	270.2
[M+K]+	937.83876	266.3
[M+H-H2O]+	881.87286	258.6
[M+HCOO]-	943.87380	271.1
[M+CH3COO]-	957.88945	260.9
[M+Na-2H]-	919.85027	287.3
[M]+	898.87505	280.1
[M]-	898.87615	280.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

899.88288

269.6

[M+Na]+

921.86482

268.9

[M-H]-

897.86832

270.4

[M+NH4]+

916.90942

270.2

[M+K]+

937.83876

266.3

[M+H-H2O]+

881.87286

258.6

[M+HCOO]-

943.87380

271.1

[M+CH3COO]-

957.88945

260.9

[M+Na-2H]-

919.85027

287.3

[M]+

898.87505

280.1

[M]-

898.87615

280.1

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

Ioglucomide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe