PubChemLite - 1,3-benzenedicarboxamide, 5-(acetyl(2-hydroxyethyl)amino)-n,n'-bis(2,3-dihydroxypropyl)-n,n'-dimethyl-2,4,6-triiodo- (C20H28I3N3O8)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C20H28I3N3O8/c1-10(30)26(4-5-27)18-16(22)13(19(33)24(2)6-11(31)8-28)15(21)14(17(18)23)20(34)25(3)7-12(32)9-29/h11-12,27-29,31-32H,4-9H2,1-3H3

InChIKey

FJOILPFCKCMXRY-UHFFFAOYSA-N

Compound name

5-[acetyl(2-hydroxyethyl)amino]-1-N,3-N-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-1-N,3-N-dimethylbenzene-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	224.4
[M+Na]+	841.89032	207.9
[M-H]-	817.89382	318.6
[M+NH4]+	836.93492	318.9
[M+K]+	857.86426	224.2
[M+H-H2O]+	801.89836	211.2
[M+HCOO]-	863.89930	309.3
[M+CH3COO]-	877.91495	259.3
[M+Na-2H]-	839.87577	200.2
[M]+	818.90055	303.5
[M]-	818.90165	303.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

819.90838

224.4

[M+Na]+

841.89032

207.9

[M-H]-

817.89382

318.6

[M+NH4]+

836.93492

318.9

[M+K]+

857.86426

224.2

[M+H-H2O]+

801.89836

211.2

[M+HCOO]-

863.89930

309.3

[M+CH3COO]-

877.91495

259.3

[M+Na-2H]-

839.87577

200.2

[M]+

818.90055

303.5

[M]-

818.90165

303.5

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

1,3-benzenedicarboxamide, 5-(acetyl(2-hydroxyethyl)amino)-n,n'-bis(2,3-dihydroxypropyl)-n,n'-dimethyl-2,4,6-triiodo-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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