Dataset

Furostane base -1H2O -2H + 1O, O-Hex, O-Pen-dHex; LC-ESI-QTOF; MS2

This MassBank record with Accession MSBNK-RIKEN-PR308972 contains the MS2 mass spectrum of Furostane base -1H2O -2H + 1O, O-Hex, O-Pen-dHex with the InChIkey IUJLIWQDGYFELW-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C44H70O17/c1-18(16-55-40-37(53)36(52)34(50)29(15-45)59-40)6-9-27-19(2)31-28(58-27)14-25-23-8-7-21-12-22(46)13-30(44(21,5)24(23)10-11-43(25,31)4)60-42-39(33(49)26(47)17-56-42)61-41-38(54)35(51)32(48)20(3)57-41/h7,18,20,22-26,28-42,45-54H,6,8-17H2,1-5H3
SMILES OCC8OC(OCC(C)CCC=4OC5CC6C7CC=C3CC(O)CC(OC2OCC(O)C(O)C2(OC1OC(C)C(O)C(O)C1(O)))C3(C)C7(CCC6(C)(C5(C=4C))))C(O)C(O)C8(O)
InChI Key IUJLIWQDGYFELW-UHFFFAOYSA-N
Molecular Formula C44H70O17
Exact Mass 871.027 g/mol

Data and Resources

Metadata Information

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DOI
License URL https://creativecommons.org/licenses/by-nc-sa/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-RIKEN-PR308972
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MetadataPublished 2019-03-28
Related Molecule
  • 2-[4,5-dihydroxy-2-[[16-hydroxy-7,9,13-trimethyl-6-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-14-yl]oxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    139291897 PubChem
    The data in this table is sourced from UniChem at EBI.