Dataset

Mycophenolic acid; LC-ESI-ITFT; MS2; CE: 20; R=17500; [M-H]-

This MassBank record with Accession MSBNK-AAFC-AC000677 contains the MS2 mass spectrum of Mycophenolic acid with the InChIkey HPNSFSBZBAHARI-RUDMXATFSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C17H20O6/c1-9(5-7-13(18)19)4-6-11-15(20)14-12(8-23-17(14)21)10(2)16(11)22-3/h4,20H,5-8H2,1-3H3,(H,18,19)/b9-4+
SMILES CC1=C(C(=C(C2=C1COC2=O)O)C/C=C(\C)/CCC(=O)O)OC
InChI Key HPNSFSBZBAHARI-RUDMXATFSA-N
Molecular Formula C17H20O6
Exact Mass 320.126 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-sa/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-AAFC-AC000677
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MetadataPublished 2017-07-07
Related Molecule
  • (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    DB01024 drugbank
    CHEBI:168396 chebi
    MOA rcsb_pdb
    CHEMBL866 chembl
    29380425 surechembl
    4549 surechembl
    446541 pubchem
    PD001641 probes_and_drugs
    MYCPHA CCDC
    216043 brenda
    570 brenda
    6557 brenda
    HU9DX48N0T fdasrs
    HMDB0015159 hmdb
    Molport-001-732-316 molport
    1860 drugcentral
    19264 bindingdb
    The data in this table is sourced from UniChem at EBI.