Dataset

Isorhynchophylline; LC-ESI-QTOF; MS2

This MassBank record with Accession MSBNK-RIKEN-PR300257 contains the MS2 mass spectrum of Isorhynchophylline with the InChIkey DAXYUDFNWXHGBE-VKCGGMIFSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C22H28N2O4/c1-4-14-12-24-10-9-22(17-7-5-6-8-18(17)23-21(22)26)19(24)11-15(14)16(13-27-2)20(25)28-3/h5-8,13-15,19H,4,9-12H2,1-3H3,(H,23,26)/b16-13+/t14-,15-,19-,22-/m0/s1
SMILES CC[C@H]1CN2CC[C@]3([C@@H]2C[C@@H]1\C(=C/OC)C(=O)OC)C(O)=NC1=CC=CC=C31
InChI Key DAXYUDFNWXHGBE-VKCGGMIFSA-N
Molecular Formula C22H28N2O4
Exact Mass 384.476 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-PR300257
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Maintainer
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MetadataPublished 2019-03-28
Related Molecule
  • methyl (E)-2-[(3S,6'R,7'S,8'aS)-6'-ethyl-2-oxospiro[1H-indole-3,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-7'-yl]-3-methoxyprop-2-enoate
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    70071 ChEBI
    HY-N0766 MedChemExpress
    SCHEMBL23259272 SureChEMBL
    50531282 BindingDB
    C16980 KEGG Ligand
    CHEMBL480521 ChEMBL
    7F4P99KHLJ FDA SRS
    MTBLC70071 Metabolights
    ZINC000012412601 ZINC
    3037048 PubChem
    60064115 NMRShiftDB
    24724879 PubChem: Thomson Pharma
    6859-01-4 ACToR
    15078614 PubChem: Thomson Pharma
    PD063690 ProbesDrugs
    The data in this table is sourced from UniChem at EBI.