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

3
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.