Dataset

Oct-1-en-3-yl Ara (1-6)Glu (NMR); LC-ESI-QTOF; MS2; CE:33 eV; [M-H]-

This MassBank record with Accession MSBNK-BS-BS001010 contains the MS2 mass spectrum of Oct-1-en-3-yl Ara (1-6)Glu (NMR) with the InChIkey VXNMHZVTDWLWRX-GNRUMFBNSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C19H34O10/c1-3-5-6-7-10(4-2)28-19-17(25)15(23)14(22)12(29-19)9-27-18-16(24)13(21)11(20)8-26-18/h4,10-25H,2-3,5-9H2,1H3/t10-,11-,12+,13-,14+,15-,16+,17+,18-,19+/m0/s1
SMILES CCCCC[C@@H](O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO[C@H]2[C@@H]([C@H]([C@H](CO2)O)O)O)C=C
InChI Key VXNMHZVTDWLWRX-GNRUMFBNSA-N
Molecular Formula C19H34O10
Exact Mass 422.215 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-BS001010
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Maintainer
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MetadataPublished 2017-12-01
Related Molecule
  • (2R,3R,4S,5S,6R)-2-[(3R)-oct-1-en-3-yl]oxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    101401716 PubChem
    J2.352.206C Nikkaji
    70004478 NMRShiftDB
    ZINC000038512976 ZINC
    The data in this table is sourced from UniChem at EBI.