CID 12052424

Amiodarone metabolite m11-2

Structural Information

Molecular Formula
C25H29I2NO4
SMILES
CCN(CC)CCOC1=C(C=C(C=C1I)C(=O)C2=C(OC3=CC=CC=C32)CCC(C)O)I
InChI
InChI=1S/C25H29I2NO4/c1-4-28(5-2)12-13-31-25-19(26)14-17(15-20(25)27)24(30)23-18-8-6-7-9-21(18)32-22(23)11-10-16(3)29/h6-9,14-16,29H,4-5,10-13H2,1-3H3
InChIKey
IIOUFGJTYMDOPR-UHFFFAOYSA-N
Compound name
[4-[2-(diethylamino)ethoxy]-3,5-diiodophenyl]-[2-(3-hydroxybutyl)-1-benzofuran-3-yl]methanone
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

0
Patents

661.0186 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 662.02588 231.8
[M+Na]+ 684.00782 223.0
[M-H]- 660.01132 226.2
[M+NH4]+ 679.05242 232.6
[M+K]+ 699.98176 231.8
[M+H-H2O]+ 644.01586 217.0
[M+HCOO]- 706.01680 239.6
[M+CH3COO]- 720.03245 248.7
[M+Na-2H]- 681.99327 211.3
[M]+ 661.01805 233.0
[M]- 661.01915 233.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.