CID 13455780

Amiodarone metabolite m5

Structural Information

Molecular Formula

C₂₁H₂₀I₂O₄

SMILES

CCCCC1=C(C2=CC=CC=C2O1)C(=O)C3=CC(=C(C(=C3)I)OCCO)I

InChI

InChI=1S/C21H20I2O4/c1-2-3-7-18-19(14-6-4-5-8-17(14)27-18)20(25)13-11-15(22)21(16(23)12-13)26-10-9-24/h4-6,8,11-12,24H,2-3,7,9-10H2,1H3

InChIKey

FHWJUIZOKDUAQQ-UHFFFAOYSA-N

Compound name

(2-butyl-1-benzofuran-3-yl)-[4-(2-hydroxyethoxy)-3,5-diiodophenyl]methanone

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 2
References: 3
Patents: 589.9451 Da
Monoisotopic Mass: 6.1
XlogP (predicted)

Profile

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]+	590.952376	208.4
[M+Na]+	612.934318	202.1
[M-H]-	588.937824	202.2
[M+NH4]+	607.978923	211.5
[M+K]+	628.908258	209.9
[M+H-H2O]+	572.942360	194.6
[M+HCOO]-	634.943301	217.1
[M+CH3COO]-	648.958951	232.4
[M+Na-2H]-	610.919766	191.0
[M]+	589.94455142	208.7
[M]-	589.94564858	208.7

Literature stripe

literature stripe

Patent stripe

patents stripe