Dataset

Naltrexone; LC-ESI-Q; MS; POS; 45 V

This MassBank record with Accession MSBNK-Waters-WA000764 contains the MS mass spectrum of Naltrexone with the InChIkey DQCKKXVULJGBQN-XFWGSAIBSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C20H23NO4/c22-13-4-3-12-9-15-20(24)6-5-14(23)18-19(20,16(12)17(13)25-18)7-8-21(15)10-11-1-2-11/h3-4,11,15,18,22,24H,1-2,5-10H2/t15-,18+,19+,20-/m1/s1
SMILES Oc(c6)c(O5)c(c(c6)3)C(C1)(C45)C(O)(CCC(=O)4)C(C3)N(CC(C2)C2)C1
InChI Key DQCKKXVULJGBQN-XFWGSAIBSA-N
Molecular Formula C20H23NO4
Exact Mass 341.163 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-nc/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Waters-WA000764
Version
Author
Maintainer
Language
MetadataPublished 2016-01-19
Related Molecule
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    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CHEMBL19019 ChEMBL
    7465 ChEBI
    DB00704 DrugBank
    C07253 KEGG Ligand
    CB9394737 ChemicalBook
    DTXSID4046313 EPA CompTox Dashboard
    REVIA clinicaltrials
    ZINC000000001773 ZINC
    1639 Guide to Pharmacology
    J9.044A Nikkaji
    CETQAW CCDC
    50000787 BindingDB
    60212 BindingDB
    NALTREXONE DailyMed
    REVIA rxnorm
    NALTREXONE rxnorm
    NALTREXONE HYDROCHLORIDE rxnorm
    VIVITROL rxnorm
    EN-1639A clinicaltrials
    VIVITROL clinicaltrials
    NALTREXONE clinicaltrials
    NALTREXONE HYDROCHLORIDE clinicaltrials
    TREXAN clinicaltrials
    1765 DrugCentral
    SCHEMBL34681 SureChEMBL
    MCULE-7032963403 Mcule
    5360515 PubChem
    15882 Brenda
    naltrexone DailyMed
    HMDB0014842 Human Metabolome Database
    PD010071 ProbesDrugs
    5S6W795CQM FDA SRS
    LSM-3962 LINCS
    14875729 PubChem: Thomson Pharma
    14753731 PubChem: Thomson Pharma
    PA450588 PharmGKB
    16590-41-3 ACToR
    8699294 eMolecules
    The data in this table is sourced from UniChem at EBI.