PubChemLite - 88116-62-5 (C21H30I3N3O9)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H30I3N3O9/c1-12(31)27(10-13(32)11-30)19-17(23)14(20(33)25-2-6-35-8-4-28)16(22)15(18(19)24)21(34)26-3-7-36-9-5-29/h13,28-30,32H,2-11H2,1H3,(H,25,33)(H,26,34)

InChIKey

LVVBBNNXOCWORU-UHFFFAOYSA-N

Compound name

5-[acetyl(2,3-dihydroxypropyl)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]+	849.91888	239.9
[M+Na]+	871.90082	323.8
[M-H]-	847.90432	321.3
[M+NH4]+	866.94542	320.5
[M+K]+	887.87476	237.7
[M+H-H2O]+	831.90886	225.4
[M+HCOO]-	893.90980	317.2
[M+CH3COO]-	907.92545	259.5
[M+Na-2H]-	869.88627	216.0
[M]+	848.91105	307.7
[M]-	848.91215	307.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

849.91888

239.9

[M+Na]+

871.90082

323.8

[M-H]-

847.90432

321.3

[M+NH4]+

866.94542

320.5

[M+K]+

887.87476

237.7

[M+H-H2O]+

831.90886

225.4

[M+HCOO]-

893.90980

317.2

[M+CH3COO]-

907.92545

259.5

[M+Na-2H]-

869.88627

216.0

[M]+

848.91105

307.7

[M]-

848.91215

307.7

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

88116-62-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe