CID 118753236

Amiodarone metabolite m9

Structural Information

Molecular Formula
C23H23I2NO5
SMILES
CCNCCOC1=C(C=C(C=C1I)C(=O)C2=C(OC3=CC=CC=C32)CCCC(=O)O)I
InChI
InChI=1S/C23H23I2NO5/c1-2-26-10-11-30-23-16(24)12-14(13-17(23)25)22(29)21-15-6-3-4-7-18(15)31-19(21)8-5-9-20(27)28/h3-4,6-7,12-13,26H,2,5,8-11H2,1H3,(H,27,28)
InChIKey
KBPQHFRENBEXBB-UHFFFAOYSA-N
Compound name
4-[3-[4-[2-(ethylamino)ethoxy]-3,5-diiodobenzoyl]-1-benzofuran-2-yl]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

646.96655 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 647.973826 228.0
[M+Na]+ 669.955768 219.7
[M-H]- 645.959274 221.6
[M+NH4]+ 665.000373 228.5
[M+K]+ 685.929708 227.9
[M+H-H2O]+ 629.963810 213.3
[M+HCOO]- 691.964751 236.1
[M+CH3COO]- 705.980401 242.9
[M+Na-2H]- 667.941216 208.8
[M]+ 646.96600142 228.1
[M]- 646.96709858 228.1
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.