Dataset

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

This MassBank record with Accession MSBNK-Athens_Univ-AU206805 contains the MS2 mass spectrum of Oseltamivir with the InChIkey VSZGPKBBMSAYNT-RRFJBIMHSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C16H28N2O4/c1-5-12(6-2)22-14-9-11(16(20)21-7-3)8-13(17)15(14)18-10(4)19/h9,12-15H,5-8,17H2,1-4H3,(H,18,19)/t13-,14+,15+/m0/s1
SMILES CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](N)C1
InChI Key VSZGPKBBMSAYNT-RRFJBIMHSA-N
Molecular Formula C16H28N2O4
Exact Mass 312.205 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-sa/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Athens_Univ-AU206805
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MetadataPublished 2015-12-04
Related Molecule
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    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    65028 PubChem
    70053790 NMRShiftDB
    PD010174 ProbesDrugs
    20O93L6F9H FDA SRS
    14898934 PubChem: Thomson Pharma
    PA450721 PharmGKB
    14825762 PubChem: Thomson Pharma
    196618-13-0 ACToR
    6843587 eMolecules
    SCHEMBL32035 SureChEMBL
    MCULE-1441617774 Mcule
    2796 Brenda
    oseltamivir DailyMed
    208337 Brenda
    ZINC000003929508 ZINC
    148611 Brenda
    DB00198 DrugBank
    CHEMBL1229 ChEMBL
    7798 ChEBI
    C08092 KEGG Ligand
    CB1472402 ChemicalBook
    208336 Brenda
    HMDB0014343 Human Metabolome Database
    J871.765F Nikkaji
    RO-64-0796 clinicaltrials
    GS 4104 clinicaltrials
    GS-4104 clinicaltrials
    GS4104 clinicaltrials
    OSELTAMIVIR clinicaltrials
    OSELTAMIVIR PHOSPHATE clinicaltrials
    TAMIFLU clinicaltrials
    DTXSID9044291 EPA CompTox Dashboard
    2001 DrugCentral
    5025 BindingDB
    OSELTAMIVIR DailyMed
    OSELTAMIVIR PHOSPHATE rxnorm
    TAMIFLU rxnorm
    OSELTAMIVIR CARBOXYLATE rxnorm
    OSELTAMIVIR rxnorm
    RO64-0796 clinicaltrials
    The data in this table is sourced from UniChem at EBI.