Dataset

Ebastin; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+

This MassBank record with Accession MSBNK-Athens_Univ-AU251205 contains the MS2 mass spectrum of Ebastin with the InChIkey MJJALKDDGIKVBE-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C32H39NO2/c1-32(2,3)28-18-16-25(17-19-28)30(34)15-10-22-33-23-20-29(21-24-33)35-31(26-11-6-4-7-12-26)27-13-8-5-9-14-27/h4-9,11-14,16-19,29,31H,10,15,20-24H2,1-3H3
SMILES CC(C)(C)C1=CC=C(C=C1)C(=O)CCCN1CCC(CC1)OC(C1=CC=CC=C1)C1=CC=CC=C1
InChI Key MJJALKDDGIKVBE-UHFFFAOYSA-N
Molecular Formula C32H39NO2
Exact Mass 469.298 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-AU251205
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MetadataPublished 2019-04-08
Related Molecule
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    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CHEMBL305660 ChEMBL
    12014096 PubChem: Drugs of the Future
    DTXSID6046472 EPA CompTox Dashboard
    977 DrugCentral
    31528 ChEBI
    HY-B0674 MedChemExpress
    EBASTINE clinicaltrials
    LAS-W-090 clinicaltrials
    EBASTINE rxnorm
    225503 Brenda
    168399 Brenda
    22873 BindingDB
    QATJIF CCDC
    J22.761G Nikkaji
    3191 PubChem
    PD000095 ProbesDrugs
    PA166304861 PharmGKB
    14834265 PubChem: Thomson Pharma
    ebastine Recon
    90729-43-4 ACToR
    TQD7Q784P1 FDA SRS
    901816 eMolecules
    CB8271800 ChemicalBook
    HMDB0060159 Human Metabolome Database
    DB11742 DrugBank
    ZINC000003781952 ZINC
    220066 Brenda
    SCHEMBL18467 SureChEMBL
    MCULE-8485865325 Mcule
    The data in this table is sourced from UniChem at EBI.