Dataset

Neohesperidin dihydrochalcone; LC-ESI-QTOF; MS2; CE:6 eV; [M-H]-

This MassBank record with Accession MSBNK-BS-BS003656 contains the MS2 mass spectrum of Neohesperidin dihydrochalcone with the InChIkey ITVGXXMINPYUHD-CUVHLRMHSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C28H36O15/c1-11-21(34)23(36)25(38)27(40-11)43-26-24(37)22(35)19(10-29)42-28(26)41-13-8-16(32)20(17(33)9-13)14(30)5-3-12-4-6-18(39-2)15(31)7-12/h4,6-9,11,19,21-29,31-38H,3,5,10H2,1-2H3/t11-,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1
SMILES C(C1(C(C(C(C(O1)(OC2(C(C(C(OC2(OC3=C(C(=C(C(=C3[H])O[H])C(=O)C(C(C4=C(C(=C(C(=C4[H])[H])OC([H])([H])[H])O[H])[H])([H])[H])([H])[H])O[H])[H])[H])(C(O[H])([H])[H])[H])(O[H])[H])(O[H])[H])[H])[H])(O[H])[H])(O[H])[H])(O[H])[H])[H])([H])([H])[H]
InChI Key ITVGXXMINPYUHD-CUVHLRMHSA-N
Molecular Formula C28H36O15
Exact Mass 612.205 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-BS-BS003656
Version
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Maintainer
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MetadataPublished 2017-12-01
Related Molecule
  • 1-[4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2,6-dihydroxyphenyl]-3-(3-hydroxy-4-methoxyphenyl)propan-1-one
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CHEBI:83535 chebi
    CHEMBL1159645 chembl
    29352176 surechembl
    909958 surechembl
    30231 pubchem
    3X476D83QV fdasrs
    PD071639 probes_and_drugs
    DOPPON CCDC
    196656 brenda
    DTXSID3025706 comptox
    Molport-006-123-334 molport
    The data in this table is sourced from UniChem at EBI.