CID 89225170

Amiodarone n-oxide

Structural Information

Molecular Formula
C25H29I2NO4
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

compound 2d structure
1
Annotation Hits

0
References

1
Patents

661.0186 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 662.02588 229.9
[M+Na]+ 684.00782 227.0
[M+NH4]+ 679.05242 227.5
[M+K]+ 699.98176 228.6
[M-H]- 660.01132 223.2
[M+Na-2H]- 681.99327 212.1
[M]+ 661.01805 225.8
[M]- 661.01915 225.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe