Dataset

Naltrexone

This MassBank record with Accession MSBNK-Waters-WA000762 contains the MS mass spectrum of Naltrexone with the InChIkey DQCKKXVULJGBQN-XFWGSAIBSA-N.

Chemical Info

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-WA000762
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T22:49:41.891036
MetadataModified 2024-01-11T22:49:42.040997
MetadataPublished 2016-01-19
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
REVIA rxnorm
NALTREXONE rxnorm
NALTREXONE HYDROCHLORIDE rxnorm
VIVITROL rxnorm
TREXAN clinicaltrials
REVIA clinicaltrials
EN-1639A clinicaltrials
VIVITROL clinicaltrials
NALTREXONE clinicaltrials
NALTREXONE HYDROCHLORIDE clinicaltrials
DTXSID4046313 EPA CompTox Dashboard
1765 DrugCentral
ZINC000000001773 ZINC
1639 Guide to Pharmacology
J9.044A Nikkaji
CETQAW CCDC
50000787 BindingDB
60212 BindingDB
NALTREXONE DailyMed
naltrexone DailyMed
HMDB0014842 Human Metabolome Database
15882 Brenda
CB9394737 ChemicalBook
LSM-3962 LINCS
PA450588 PharmGKB
14753731 PubChem: Thomson Pharma
16590-41-3 ACToR
5S6W795CQM FDA SRS
14875729 PubChem: Thomson Pharma
PD010071 ProbesDrugs
SCHEMBL34681 SureChEMBL
5360515 PubChem
MCULE-7032963403 Mcule
8699294 eMolecules
The data in this table is sourced from UniChem at EBI.