Dataset

Mitraphylline; LC-ESI-QTOF; MS2

This MassBank record with Accession MSBNK-RIKEN-PR310619 contains the MS2 mass spectrum of Mitraphylline with the InChIkey JMIAZDVHNCCPDM-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C21H24N2O4/c1-12-14-10-23-8-7-21(16-5-3-4-6-17(16)22-20(21)25)18(23)9-13(14)15(11-27-12)19(24)26-2/h3-6,11-14,18H,7-10H2,1-2H3,(H,22,25)
SMILES COC(=O)C1=COC(C)C2CN3CCC4(C3CC12)C(=O)NC1=C4C=CC=C1
InChI Key JMIAZDVHNCCPDM-UHFFFAOYSA-N
Molecular Formula C21H24N2O4
Exact Mass 368.433 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-PR310619
Version
Author
Maintainer
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MetadataPublished 2019-03-28
Related Molecule
  • methyl 1-methyl-2'-oxospiro[1,4a,5,5a,7,8,10,10a-octahydropyrano[3,4-f]indolizine-6,3'-1H-indole]-4-carboxylate
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    98363 PubChem
    60070568 NMRShiftDB
    PD029154 ProbesDrugs
    181753 ChEBI
    4697-68-1 ACToR
    5629-60-7 ACToR
    747800 eMolecules
    CHEMBL1886339 ChEMBL
    MCULE-5147022598 Mcule
    The data in this table is sourced from UniChem at EBI.