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

literature stripe

Patent stripe

patents stripe