Dataset

Decoquinate

This MassBank record with Accession MSBNK-Athens_Univ-AU108704 contains the MS2 mass spectrum of Decoquinate with the InChIkey JHAYEQICABJSTP-UHFFFAOYSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C24H35NO5/c1-4-7-8-9-10-11-12-13-14-30-21-15-18-20(16-22(21)28-5-2)25-17-19(23(18)26)24(27)29-6-3/h15-17H,4-14H2,1-3H3,(H,25,26)
SMILES CCCCCCCCCCOc1cc2c(cc1OCC)ncc(c2O)C(=O)OCC
InChI Key JHAYEQICABJSTP-UHFFFAOYSA-N
Molecular Formula C24H35NO5
Exact Mass 417.252 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-AU108704
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T09:41:33.575053
MetadataModified 2024-01-11T09:41:33.714425
MetadataPublished 2015-09-22
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
29112 PubChem
PD000915 ProbesDrugs
15353354 PubChem: Thomson Pharma
18507-89-6 ACToR
534I52PVWH FDA SRS
HMDB0250922 Human Metabolome Database
SCHEMBL43853 SureChEMBL
J10.996G Nikkaji
CB6837673 ChemicalBook
DB11394 DrugBank
decoquinate Selleck
ZINC000038139853 ZINC
DECOQUINATE rxnorm
DTXSID5046851 EPA CompTox Dashboard
HY-B1036 MedChemExpress
CHEMBL416230 ChEMBL
744326 eMolecules
The data in this table is sourced from UniChem at EBI.