PubChemLite - Amiodarone n-oxide (C25H29I2NO4)

Structural Information

Molecular Formula

SMILES

CCCCC1=C(C2=CC=CC=C2O1)C(=O)C3=CC(=C(C(=C3)I)OCC[N+](CC)(CC)[O-])I

InChI

InChI=1S/C25H29I2NO4/c1-4-7-11-22-23(18-10-8-9-12-21(18)32-22)24(29)17-15-19(26)25(20(27)16-17)31-14-13-28(30,5-2)6-3/h8-10,12,15-16H,4-7,11,13-14H2,1-3H3

InChIKey

HFKWXDIWKIYSGI-UHFFFAOYSA-N

Compound name

2-[4-(2-butyl-1-benzofuran-3-carbonyl)-2,6-diiodophenoxy]-N,N-diethylethanamine oxide

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]+	662.02588	235.6
[M+Na]+	684.00782	226.9
[M-H]-	660.01132	229.9
[M+NH4]+	679.05242	236.3
[M+K]+	699.98176	230.9
[M+H-H2O]+	644.01586	224.5
[M+HCOO]-	706.01680	243.6
[M+CH3COO]-	720.03245	241.7
[M+Na-2H]-	681.99327	219.4
[M]+	661.01805	235.0
[M]-	661.01915	235.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

662.02588

235.6

[M+Na]+

684.00782

226.9

[M-H]-

660.01132

229.9

[M+NH4]+

679.05242

236.3

[M+K]+

699.98176

230.9

[M+H-H2O]+

644.01586

224.5

[M+HCOO]-

706.01680

243.6

[M+CH3COO]-

720.03245

241.7

[M+Na-2H]-

681.99327

219.4

[M]+

661.01805

235.0

[M]-

661.01915

235.0

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

Amiodarone n-oxide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe