CID 13455777

Amiodarone metabolite m1

Structural Information

Molecular Formula
C23H26INO3
SMILES
CCCCC1=C(C2=CC=CC=C2O1)C(=O)C3=CC(=C(C=C3)OCCNCC)I
InChI
InChI=1S/C23H26INO3/c1-3-5-9-21-22(17-8-6-7-10-19(17)28-21)23(26)16-11-12-20(18(24)15-16)27-14-13-25-4-2/h6-8,10-12,15,25H,3-5,9,13-14H2,1-2H3
InChIKey
CFVCYTDXVQNGLP-UHFFFAOYSA-N
Compound name
(2-butyl-1-benzofuran-3-yl)-[4-[2-(ethylamino)ethoxy]-3-iodophenyl]methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

4
Patents

491.09573 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 492.10301 209.0
[M+Na]+ 514.08495 208.8
[M-H]- 490.08845 209.4
[M+NH4]+ 509.12955 217.2
[M+K]+ 530.05889 210.4
[M+H-H2O]+ 474.09299 196.5
[M+HCOO]- 536.09393 226.1
[M+CH3COO]- 550.10958 230.6
[M+Na-2H]- 512.07040 197.9
[M]+ 491.09518 213.0
[M]- 491.09628 213.0
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

No patent data available for this compound.