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
    CHEMBL1604074 chembl
    309915 surechembl
    251561 pubchem
    8746 gtopdb
    PD094236 probes_and_drugs
    ZZZSFG CCDC
    HMDB0248072 hmdb
    155169 bindingdb
    155170 bindingdb
    155193 bindingdb
    155194 bindingdb
    155217 bindingdb
    155218 bindingdb
    155549 bindingdb
    155556 bindingdb
    155598 bindingdb
    155605 bindingdb
    155657 bindingdb
    155666 bindingdb
    162029 bindingdb
    162050 bindingdb
    162051 bindingdb
    182050 bindingdb
    182051 bindingdb
    182071 bindingdb
    182085 bindingdb
    55820 bindingdb
    Molport-001-918-389 molport
    The data in this table is sourced from UniChem at EBI.