Dataset

Ebastin; LC-ESI-QTOF; MS2; CE: Ramp 25.0-37.5 eV; R=35000; [M+H]+

This MassBank record with Accession MSBNK-Athens_Univ-AU251206 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

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DOI
License URL https://creativecommons.org/licenses/by/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Athens_Univ-AU251206
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MetadataPublished 2019-04-08
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    DB11742 drugbank
    CHEBI:31528 chebi
    CHEMBL305660 chembl
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    QATJIF CCDC
    168399 brenda
    220066 brenda
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    HMDB0060159 hmdb
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    977 drugcentral
    22873 bindingdb
    The data in this table is sourced from UniChem at EBI.