88116-65-8 (C21H30I3N3O11)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H30I3N3O11/c1-10(35)27(2-11(36)3-28)17-15(23)12(18(37)25-20(4-29,5-30)6-31)14(22)13(16(17)24)19(38)26-21(7-32,8-33)9-34/h11,28-34,36H,2-9H2,1H3,(H,25,37)(H,26,38)

InChIKey

RMMHSNXBYSVPIG-UHFFFAOYSA-N

Compound name

5-[acetyl(2,3-dihydroxypropyl)amino]-1-N,3-N-bis[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-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]+	881.908776	266.5
[M+Na]+	903.890718	267.9
[M-H]-	879.894224	265.6
[M+NH4]+	898.935323	302.5
[M+K]+	919.864658	263.6
[M+H-H2O]+	863.898760	256.1
[M+HCOO]-	925.899701	299.3
[M+CH3COO]-	939.915351	258.9
[M+Na-2H]-	901.876166	282.0
[M]+	880.90095142	272.8
[M]-	880.90204858	272.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

881.908776

266.5

[M+Na]+

903.890718

267.9

[M-H]-

879.894224

265.6

[M+NH4]+

898.935323

302.5

[M+K]+

919.864658

263.6

[M+H-H2O]+

863.898760

256.1

[M+HCOO]-

925.899701

299.3

[M+CH3COO]-

939.915351

258.9

[M+Na-2H]-

901.876166

282.0

[M]+

880.90095142

272.8

[M]-

880.90204858

272.8

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

88116-65-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe