Dataset

Olitoriside; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [M+HCOO]-

This MassBank record with Accession MSBNK-RIKEN_NPDepo-NGA05078 contains the MS2 mass spectrum of Olitoriside with the InChIkey KQBVSIZPUWODNU-TWBSMWMUSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C35H52O14/c1-17-30(49-31-29(42)28(41)27(40)24(14-36)48-31)23(38)12-26(46-17)47-19-3-8-33(16-37)21-4-7-32(2)20(18-11-25(39)45-15-18)6-10-35(32,44)22(21)5-9-34(33,43)13-19/h11,16-17,19-24,26-31,36,38,40-44H,3-10,12-15H2,1-2H3/t17-,19?,20?,21?,22?,23+,24-,26+,27-,28+,29-,30?,31?,32-,33+,34?,35?/m1/s1
SMILES C[C@H]1O[C@@H](OC2CC[C@]3(C=O)C4CC[C@]5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C[C@H](O)C1OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChI Key KQBVSIZPUWODNU-TWBSMWMUSA-N
Molecular Formula C35H52O14
Exact Mass 696.796 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-RIKEN_NPDepo-NGA05078
Version
Author
Maintainer
Language
MetadataPublished 2018-04-04
Related Molecule
  • (10S,13R)-5,14-dihydroxy-3-[(2R,4S,6R)-4-hydroxy-6-methyl-5-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    139291929 PubChem
    The data in this table is sourced from UniChem at EBI.