Dataset

Cyclohexane-1,2-dicarboxylic mono carboxyisooctyl ester; LC-ESI-QTOF; MS2; CE: 30eV; R=7000; [M-H]-

This MassBank record with Accession MSBNK-Antwerp_Univ-AN113830 contains the MS2 mass spectrum of Cyclohexane-1,2-dicarboxylic mono carboxyisooctyl ester with the InChIkey HGYNPCSGHWFMTB-KFTPUPIBSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C17H28O6/c1-12(6-4-10-15(18)19)7-5-11-23-17(22)14-9-3-2-8-13(14)16(20)21/h12-14H,2-11H2,1H3,(H,18,19)(H,20,21)/t12?,13-,14+/m0/s1
SMILES CC(CCCOC(=O)[C@@H]1CCCC[C@@H]1C(=O)O)CCCC(=O)O
InChI Key HGYNPCSGHWFMTB-KFTPUPIBSA-N
Molecular Formula C17H28O6
Exact Mass 328.189 g/mol

Data and Resources

Metadata Information

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DOI
License URL https://creativecommons.org/licenses/by/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Antwerp_Univ-AN113830
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MetadataPublished 2021-08-05
Related Molecule
  • (1S,2R)-2-(7-carboxy-4-methylheptoxy)carbonylcyclohexane-1-carboxylic acid
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    155898864 pubchem
    The data in this table is sourced from UniChem at EBI.