Dataset

S4:18(P3:16/F1:2); LC-ESI-QTOF; MS2

This MassBank record with Accession MSBNK-RIKEN-PR309009 contains the MS2 mass spectrum of S4:18(P3:16/F1:2) with the InChIkey UPRCEYHEHWELCG-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C30H50O15/c1-5-8-11-14-23(37)43-27-26(42-22(36)13-10-7-3)24(41-21(35)12-9-6-2)19(15-31)40-29(27)45-30(17-33)28(38)25(39-18(4)34)20(16-32)44-30/h19-20,24-29,31-33,38H,5-17H2,1-4H3
SMILES CCCCCC(=O)OC1C(OC2(CO)OC(CO)C(OC(C)=O)C2O)OC(CO)C(OC(=O)CCCC)C1OC(=O)CCCC
InChI Key UPRCEYHEHWELCG-UHFFFAOYSA-N
Molecular Formula C30H50O15
Exact Mass 650.715 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-PR309009
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MetadataPublished 2019-03-28
Related Molecule
  • [2-[4-acetyloxy-3-hydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)-4,5-di(pentanoyloxy)oxan-3-yl] hexanoate
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    139292094 PubChem
    183953 ChEBI
    The data in this table is sourced from UniChem at EBI.