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]+ 662.025876 231.8
[M+Na]+ 684.007818 223.0
[M-H]- 660.011324 226.2
[M+NH4]+ 679.052423 232.6
[M+K]+ 699.981758 231.8
[M+H-H2O]+ 644.015860 217.0
[M+HCOO]- 706.016801 239.6
[M+CH3COO]- 720.032451 248.7
[M+Na-2H]- 681.993266 211.3
[M]+ 661.01805142 233.0
[M]- 661.01914858 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.