Dataset

Lycoctonine; LC-ESI-QTOF; MS2

This MassBank record with Accession MSBNK-RIKEN-PR300437 contains the MS2 mass spectrum of Lycoctonine with the InChIkey YOTUXHIWBVZAJQ-YAEAOFIFSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C25H41NO7/c1-6-26-11-22(12-27)8-7-16(31-3)24-14-9-13-15(30-2)10-23(28,17(14)18(13)32-4)25(29,21(24)26)20(33-5)19(22)24/h13-21,27-29H,6-12H2,1-5H3/t13-,14-,15+,16+,17-,18+,19-,20+,21?,22+,23-,24+,25-/m1/s1
SMILES CCN1C[C@]2(CO)CC[C@H](OC)[C@@]34[C@@H]5C[C@H]6[C@H](OC)[C@@H]5[C@](O)(C[C@@H]6OC)[C@@](O)([C@@H](OC)[C@H]23)C14
InChI Key YOTUXHIWBVZAJQ-YAEAOFIFSA-N
Molecular Formula C25H41NO7
Exact Mass 467.603 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-PR300437
Version
Author
Maintainer
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MetadataPublished 2019-03-28
Related Molecule
  • (1S,2R,3R,4S,5R,6S,8R,9S,13S,16S,17R,18S)-11-ethyl-13-(hydroxymethyl)-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-8,9-diol
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    441746 PubChem
    SCHEMBL2570467 SureChEMBL
    6590 ChEBI
    CHEMBL1242718 ChEMBL
    C08697 KEGG Ligand
    The data in this table is sourced from UniChem at EBI.