Dataset

Anhydrocochlioquinone A; LC-ESI-QTOF; MS2; [M+H]+; CE: 10eV

This MassBank record with Accession MSBNK-Fiocruz-FIO00768 contains the MS2 mass spectrum of Anhydrocochlioquinone A with the InChIkey CBLRPZZCLBREIA-YYRMTXNWSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C30H42O7/c1-9-15(2)26(35-18(5)31)17(4)19-14-22(32)20-13-21-27(37-28(20)25(19)33)16(3)12-24-30(21,8)11-10-23(36-24)29(6,7)34/h13-17,23-24,26-27,34H,9-12H2,1-8H3/t15-,16-,17-,23+,24+,26+,27?,30+/m0/s1
SMILES [C@](C2)([C@@]1(C)C(=C4)C(Oc(c43)c(=O)c(cc3=O)[C@H](C)[C@@H]([C@@H](C)CC)OC(C)=O)[C@H]2C)(O[C@@H]([C@](C)(C)O)CC1)[H]
InChI Key CBLRPZZCLBREIA-YYRMTXNWSA-N
Molecular Formula C30H42O7
Exact Mass 514.293 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-nc/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Fiocruz-FIO00768
Version
Author
Maintainer
Language
MetadataPublished 2016-01-19
Related Molecule
  • [(2S,3R,4S)-2-[(3R,4aR,6S,12bR)-3-(2-hydroxypropan-2-yl)-6,12b-dimethyl-8,11-dioxo-2,3,4a,5,6,6a-hexahydro-1H-pyrano[3,2-a]xanthen-9-yl]-4-methylhexan-3-yl] acetate
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    182181 ChEBI
    134723194 PubChem
    The data in this table is sourced from UniChem at EBI.