PubChemLite - Isophthalamide, n,n'-bis(2-(2-hydroxyethoxy)ethyl)-5-(n-(2-hydroxyethyl)acetamido)-2,4,6-triiodo- (C20H28I3N3O8)

Structural Information

Molecular Formula

SMILES

CC(=O)N(CCO)C1=C(C(=C(C(=C1I)C(=O)NCCOCCO)I)C(=O)NCCOCCO)I

InChI

InChI=1S/C20H28I3N3O8/c1-12(30)26(4-5-27)18-16(22)13(19(31)24-2-8-33-10-6-28)15(21)14(17(18)23)20(32)25-3-9-34-11-7-29/h27-29H,2-11H2,1H3,(H,24,31)(H,25,32)

InChIKey

HFLHLXIWMCXYEJ-UHFFFAOYSA-N

Compound name

5-[acetyl(2-hydroxyethyl)amino]-1-N,3-N-bis[2-(2-hydroxyethoxy)ethyl]-2,4,6-triiodobenzene-1,3-dicarboxamide

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]+	819.90838	233.3
[M+Na]+	841.89032	216.9
[M-H]-	817.89382	222.4
[M+NH4]+	836.93492	320.5
[M+K]+	857.86426	231.4
[M+H-H2O]+	801.89836	218.8
[M+HCOO]-	863.89930	319.6
[M+CH3COO]-	877.91495	257.1
[M+Na-2H]-	839.87577	210.5
[M]+	818.90055	230.4
[M]-	818.90165	230.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

819.90838

233.3

[M+Na]+

841.89032

216.9

[M-H]-

817.89382

222.4

[M+NH4]+

836.93492

320.5

[M+K]+

857.86426

231.4

[M+H-H2O]+

801.89836

218.8

[M+HCOO]-

863.89930

319.6

[M+CH3COO]-

877.91495

257.1

[M+Na-2H]-

839.87577

210.5

[M]+

818.90055

230.4

[M]-

818.90165

230.4

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

Isophthalamide, n,n'-bis(2-(2-hydroxyethoxy)ethyl)-5-(n-(2-hydroxyethyl)acetamido)-2,4,6-triiodo-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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