Dataset

MCLF; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M-H]-

This MassBank record with Accession MSBNK-Eawag-EQ324758 contains the MS2 mass spectrum of MCLF with the InChIkey FEVBMCJUKWWWBT-BNIOFCGNSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C52H71N7O12/c1-29(2)25-40-50(66)58-44(52(69)70)33(6)46(62)56-41(27-36-17-13-11-14-18-36)49(65)54-38(22-21-30(3)26-31(4)42(71-10)28-37-19-15-12-16-20-37)32(5)45(61)55-39(51(67)68)23-24-43(60)59(9)35(8)48(64)53-34(7)47(63)57-40/h11-22,26,29,31-34,38-42,44H,8,23-25,27-28H2,1-7,9-10H3,(H,53,64)(H,54,65)(H,55,61)(H,56,62)(H,57,63)(H,58,66)(H,67,68)(H,69,70)/b22-21+,30-26+
SMILES COC(Cc1ccccc1)C(C)/C=C(C)/C=C/C2NC(=O)C(Cc3ccccc3)NC(=O)C(C)C(NC(=O)C(CC(C)C)NC(=O)C(C)NC(=O)C(=C)N(C)C(=O)CCC(NC(=O)C2C)C(O)=O)C(O)=O
InChI Key FEVBMCJUKWWWBT-BNIOFCGNSA-N
Molecular Formula C52H71N7O12
Exact Mass 985.516 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-Eawag-EQ324758
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MetadataPublished 2020-02-03
Related Molecule
  • 15-benzyl-18-[(1E,3E)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,12,19-tetramethyl-2-methylidene-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    29658120 surechembl
    6442256 pubchem
    The data in this table is sourced from UniChem at EBI.