Dataset

20-Hydroxyecdysone 2,3:20,22-diacetonide; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [M+H]+

This MassBank record with Accession MSBNK-RIKEN_NPDepo-NGA03415 contains the MS2 mass spectrum of 20-Hydroxyecdysone 2,3:20,22-diacetonide with the InChIkey WXFMGCVRGSIXOB-APTIWFLNSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C33H52O7/c1-27(2,35)13-12-26-32(9,40-29(5,6)39-26)25-11-15-33(36)20-16-22(34)21-17-23-24(38-28(3,4)37-23)18-30(21,7)19(20)10-14-31(25,33)8/h16,19,21,23-26,35-36H,10-15,17-18H2,1-9H3/t19-,21-,23+,24-,25-,26+,30+,31+,32+,33+/m0/s1
SMILES CC(C)(O)CC[C@H]1OC(C)(C)O[C@]1(C)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@H]5OC(C)(C)O[C@H]5C[C@]4(C)[C@H]3CC[C@]12C
InChI Key WXFMGCVRGSIXOB-APTIWFLNSA-N
Molecular Formula C33H52O7
Exact Mass 560.778 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-RIKEN_NPDepo-NGA03415
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MetadataPublished 2018-04-04
Related Molecule
  • (1R,2R,4S,8R,10R,14S,17S,18R)-14-hydroxy-17-[(4R,5R)-5-(3-hydroxy-3-methylbutyl)-2,2,4-trimethyl-1,3-dioxolan-4-yl]-2,6,6,18-tetramethyl-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icos-12-en-11-one
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CHEMBL2087547 chembl
    11082278 pubchem
    Molport-002-515-354 molport
    The data in this table is sourced from UniChem at EBI.