CID 13455780

Amiodarone metabolite m5

Structural Information

Molecular Formula
C21H20I2O4
SMILES
CCCCC1=C(C2=CC=CC=C2O1)C(=O)C3=CC(=C(C(=C3)I)OCCO)I
InChI
InChI=1S/C21H20I2O4/c1-2-3-7-18-19(14-6-4-5-8-17(14)27-18)20(25)13-11-15(22)21(16(23)12-13)26-10-9-24/h4-6,8,11-12,24H,2-3,7,9-10H2,1H3
InChIKey
FHWJUIZOKDUAQQ-UHFFFAOYSA-N
Compound name
(2-butyl-1-benzofuran-3-yl)-[4-(2-hydroxyethoxy)-3,5-diiodophenyl]methanone
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

2
Patents

589.9451 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 590.95238 208.4
[M+Na]+ 612.93432 202.1
[M-H]- 588.93782 202.2
[M+NH4]+ 607.97892 211.5
[M+K]+ 628.90826 209.9
[M+H-H2O]+ 572.94236 194.6
[M+HCOO]- 634.94330 217.1
[M+CH3COO]- 648.95895 232.4
[M+Na-2H]- 610.91977 191.0
[M]+ 589.94455 208.7
[M]- 589.94565 208.7
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