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]+ 647.97383 228.0
[M+Na]+ 669.95577 219.7
[M-H]- 645.95927 221.6
[M+NH4]+ 665.00037 228.5
[M+K]+ 685.92971 227.9
[M+H-H2O]+ 629.96381 213.3
[M+HCOO]- 691.96475 236.1
[M+CH3COO]- 705.98040 242.9
[M+Na-2H]- 667.94122 208.8
[M]+ 646.96600 228.1
[M]- 646.96710 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.