Dataset

Tetrahydroalstonine; LC-ESI-QTOF; MS2

This MassBank record with Accession MSBNK-RIKEN-PR305251 contains the MS2 mass spectrum of Tetrahydroalstonine with the InChIkey GRTOGORTSDXSFK-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C21H24N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-6,11-12,15-16,19,22H,7-10H2,1-2H3
SMILES COC(=O)C1=COC(C)C2CN3CCC4=C(NC5=CC=CC=C45)C3CC12
InChI Key GRTOGORTSDXSFK-UHFFFAOYSA-N
Molecular Formula C21H24N2O3
Exact Mass 352.434 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-nc-sa/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-RIKEN-PR305251
Version
Author
Maintainer
Language
MetadataPublished 2019-03-28
Related Molecule
  • methyl 16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,18-pentaene-19-carboxylate
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    PD094236 ProbesDrugs
    6474-90-4 ACToR
    14900932 PubChem: Thomson Pharma
    SCHEMBL309915 SureChEMBL
    483-04-5 ACToR
    1175580 eMolecules
    MCULE-3271406637 Mcule
    251561 PubChem
    10017655 NMRShiftDB
    CHEMBL1604074 ChEMBL
    30993 BindingDB
    HMDB0248072 Human Metabolome Database
    ZZZSFG CCDC
    The data in this table is sourced from UniChem at EBI.