Dataset

2',6'-Dihydroxy-4-methoxychalcone-4'-O-neohesperid; LC-ESI-QTOF; MS2

This MassBank record with Accession MSBNK-RIKEN-PR302085 contains the MS2 mass spectrum of 2',6'-Dihydroxy-4-methoxychalcone-4'-O-neohesperid with the InChIkey HWRDCYOHJBCWGW-SMJLESKMSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C28H34O14/c1-12-21(33)23(35)25(37)27(39-12)42-26-24(36)22(34)19(11-29)41-28(26)40-15-9-17(31)20(18(32)10-15)16(30)8-5-13-3-6-14(38-2)7-4-13/h3-10,12,19,21-29,31-37H,11H2,1-2H3/b8-5+/t12?,19?,21-,22+,23-,24+,25?,26?,27-,28+/m0/s1
SMILES COC1=CC=C(\C=C\C(=O)C2=C(O)C=C(O[C@@H]3OC(CO)[C@@H](O)[C@@H](O)C3O[C@@H]3OC(C)[C@H](O)[C@H](O)C3O)C=C2O)C=C1
InChI Key HWRDCYOHJBCWGW-SMJLESKMSA-N
Molecular Formula C28H34O14
Exact Mass 594.566 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-PR302085
Version
Author
Maintainer
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MetadataPublished 2019-03-28
Related Molecule
  • (E)-1-[4-[(2S,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2,6-dihydroxyphenyl]-3-(4-methoxyphenyl)prop-2-en-1-one
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    24211943 PubChem
    4367555 eMolecules
    The data in this table is sourced from UniChem at EBI.