RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0205001
RefMet name	Dronedarone
Synonyms	PubChem Synonyms
Exact mass	556.297093 (neutral)	Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M.CH3]+ [M+Ag]+ [M+H+CH3OH]+ [M+H+CH3CN]+ [M+H+2CH3CN]+ [M+Na+CH3CN]+ [M.NaFormate+H]+ [M.NH4Formate+H]+ [M.TMSi]+ [M.tBuDMSi]+ [M+H-Hexose]+ [M+H-EtnP]+ [M+H-SerP]+ [M-H]- [M-H-H2O]- [M-CH3]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+Na-2H]- [M+K-2H]- [M.Formate]- [M.NaFormate-H]- [M.NH4Formate-H]- [M.F]- [M-H-Ser]- [M.HF2]- M(neutral)    View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
Formula	C31H44N2O5S	View other entries in RefMet with this formula
Molecular descriptors
Molfile	57494 (Download molfile/View MW Metabolite Database details)
InChI
InChIKey	ZQTNQVWKHCQYLQ-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CCCCc1c(c2cc(ccc2o1)NS(=O)(=O)C)C(=O)c1ccc(cc1)OCCCN(CCCC)CCCC Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organic oxygen compounds
Main Class	Carbonyl compounds
Sub Class	Aryl-phenylketones
Distribution of Dronedarone in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Platform	Platform (MS/NMR) used for detection
Chromatography	Chromatography methods used for detection
Studies	NMDR Studies reporting Dronedarone
External Links
Pubchem CID	208898
ChEBI ID	50659
HMDB ID	HMDB0251621
EPA CompTox	DTXCID6028579
Spectral data for Dronedarone standards
MassBank(EU)	View MS spectra
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)