Dataset

Geodin; LC-ESI-ITFT; MS2; CE: 60%; R=7500; [M+H]+

This MassBank record with Accession MSBNK-HBM4EU-HB003965 contains the MS2 mass spectrum of Geodin with the InChIkey LUBKKVGXMXTXOZ-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C17H12Cl2O7/c1-6-11(18)13(21)10-14(12(6)19)26-17(15(10)22)8(16(23)25-3)4-7(20)5-9(17)24-2/h4-5,21H,1-3H3
SMILES CC1=C(C(=C2C(=C1Cl)OC3(C2=O)C(=CC(=O)C=C3OC)C(=O)OC)O)Cl
InChI Key LUBKKVGXMXTXOZ-UHFFFAOYSA-N
Molecular Formula C17H12Cl2O7
Exact Mass 397.996 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-HBM4EU-HB003965
Version
Author
Maintainer
Language
MetadataPublished 2021-10-11
Related Molecule
  • methyl 5,7-dichloro-4-hydroxy-5'-methoxy-6-methyl-3,3'-dioxospiro[1-benzofuran-2,6'-cyclohexa-1,4-diene]-1'-carboxylate
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    846323 surechembl
    216465 pubchem
    PD094388 probes_and_drugs
    DTXSID80962632 comptox
    The data in this table is sourced from UniChem at EBI.