Dataset

Dronedarone; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M-H]-

This MassBank record with Accession MSBNK-Athens_Univ-AU218151 contains the MS2 mass spectrum of Dronedarone with the InChIkey ZQTNQVWKHCQYLQ-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C31H44N2O5S/c1-5-8-12-29-30(27-23-25(32-39(4,35)36)15-18-28(27)38-29)31(34)24-13-16-26(17-14-24)37-22-11-21-33(19-9-6-2)20-10-7-3/h13-18,23,32H,5-12,19-22H2,1-4H3
SMILES CCCCc1c(c2cc(ccc2o1)NS(=O)(=O)C)C(=O)c3ccc(cc3)OCCCN(CCCC)CCCC
InChI Key ZQTNQVWKHCQYLQ-UHFFFAOYSA-N
Molecular Formula C31H44N2O5S
Exact Mass 556.297 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Athens_Univ-AU218151
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Maintainer
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MetadataPublished 2016-02-25
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    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CB11117179 ChemicalBook
    dronedarone DailyMed
    LSM-45428 LINCS
    ZINC000049933061 ZINC
    MCULE-5052395136 Mcule
    SCHEMBL110363 SureChEMBL
    DB04855 DrugBank
    PD009359 ProbesDrugs
    JQZ1L091Y2 FDA SRS
    14861729 PubChem: Thomson Pharma
    141626-36-0 ACToR
    208898 PubChem
    30152747 eMolecules
    50659 ChEBI
    DRONEDARONE rxnorm
    MULTAQ rxnorm
    MULTAQ clinicaltrials
    HY-A0016 MedChemExpress
    SR33589 clinicaltrials
    SR-33589 clinicaltrials
    DRONEDARONE clinicaltrials
    DTXSID3048653 EPA CompTox Dashboard
    4112 DrugCentral
    7465 Guide to Pharmacology
    J1.055.653H Nikkaji
    HMDB0251621 Human Metabolome Database
    50151864 BindingDB
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    CHEMBL184412 ChEMBL
    The data in this table is sourced from UniChem at EBI.