Dataset

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

This MassBank record with Accession MSBNK-Waters-WA000451 contains the MS mass spectrum of Tritoqualine with the InChIkey IRGJVQIJENCTQF-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C26H32N2O8/c1-6-31-23-17-16(18(27)24(32-7-2)25(23)33-8-3)26(29)36-21(17)19-15-13(9-10-28(19)4)11-14-20(22(15)30-5)35-12-34-14/h11,19,21H,6-10,12,27H2,1-5H3
SMILES C(C(c54)OC(=O)c4c(c(c(OCC)c(OCC)5)OCC)N)(N3C)c(c(CC3)1)c(OC)c(O2)c(OC2)c1
InChI Key IRGJVQIJENCTQF-UHFFFAOYSA-N
Molecular Formula C26H32N2O8
Exact Mass 500.216 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-WA000451
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Maintainer
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MetadataPublished 2016-01-19
Related Molecule
  • 7-amino-4,5,6-triethoxy-3-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3H-2-benzofuran-1-one
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    DB13711 drugbank
    CHEBI:135802 chebi
    CHEMBL2104445 chembl
    28974 surechembl
    29606368 surechembl
    72145 pubchem
    F4MW5166YH fdasrs
    PD072232 probes_and_drugs
    HMDB0240249 hmdb
    DTXSID10864514 comptox
    2765 drugcentral
    The data in this table is sourced from UniChem at EBI.