Dataset

Cochlioquinone A; LC-ESI-QTOF; MS2; [M+H]+; CE: 20eV

This MassBank record with Accession MSBNK-Fiocruz-FIO00545 contains the MS2 mass spectrum of Cochlioquinone A with the InChIkey MERDNJKHMKQNFC-PGCPQKQNSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C30H44O8/c1-9-14(2)26(36-17(5)31)16(4)18-13-19(32)22-25(34)23-27(38-28(22)24(18)33)15(3)12-21-30(23,8)11-10-20(37-21)29(6,7)35/h13-16,20-21,23,25-27,34-35H,9-12H2,1-8H3/t14-,15-,16-,20+,21+,23?,25?,26+,27?,30-/m0/s1
SMILES [C@@H]([C@@H](C)c(c4=O)cc(c(c41)C(C([C@@]32C)C([C@@H](C)C[C@]([H])2O[C@H](CC3)[C@](C)(C)O)O1)O)=O)([C@@H](C)CC)OC(C)=O
InChI Key MERDNJKHMKQNFC-PGCPQKQNSA-N
Molecular Formula C30H44O8
Exact Mass 532.304 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-FIO00545
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Maintainer
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MetadataPublished 2016-01-19
Related Molecule
  • [(2S,3R,4S)-2-[(3R,4aR,6S,12bR)-12-hydroxy-3-(2-hydroxypropan-2-yl)-6,12b-dimethyl-8,11-dioxo-2,3,4a,5,6,6a,12,12a-octahydro-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
    SCHEMBL19999136 SureChEMBL
    134370966 PubChem
    182180 ChEBI
    The data in this table is sourced from UniChem at EBI.