Dataset

Alloside B; LC-ESI-QQQ; MS; [M+H]+

This MassBank record with Accession MSBNK-RIKEN_NPDepo-CB000405 contains the MS mass spectrum of Alloside B with the InChIkey JPJDIOVDAAVUNF-JCBACFEVSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C39H66O14/c1-17(2)6-9-24(43)18(3)29-25(50-36-34(48)32(46)30(44)26(15-40)51-36)14-23-21-8-7-19-12-20(42)13-28(39(19,5)22(21)10-11-38(23,29)4)53-37-35(49)33(47)31(45)27(16-41)52-37/h7,17-18,20-37,40-49H,6,8-16H2,1-5H3/t18-,20-,21?,22?,23?,24?,25?,26?,27?,28?,29?,30-,31-,32?,33?,34?,35?,36-,37+,38+,39+/m1/s1
SMILES CC(C)CCC(O)[C@@H](C)C1C(O[C@@H]2OC(CO)[C@@H](O)C(O)C2O)CC2C3CC=C4C[C@@H](O)CC(O[C@@H]5OC(CO)[C@@H](O)C(O)C5O)[C@]4(C)C3CC[C@@]21C
InChI Key JPJDIOVDAAVUNF-JCBACFEVSA-N
Molecular Formula C39H66O14
Exact Mass 758.952 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-CB000405
Version
Author
Maintainer
Language
MetadataPublished 2018-04-04
Related Molecule
  • (2R,5S)-2-[[(3R,10R,13S)-3-hydroxy-17-[(2S)-3-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    139291913 PubChem
    The data in this table is sourced from UniChem at EBI.