Dataset

Ergocristine; LC-ESI-QTOF; MS; NEGATIVE

This MassBank record with Accession MSBNK-Washington_State_Univ-BML81191 contains the MS mass spectrum of Ergocristine with the InChIkey HEFIYUQVAZFDEE-MKTPKCENSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C35H39N5O5/c1-20(2)34(37-31(41)23-16-25-24-11-7-12-26-30(24)22(18-36-26)17-27(25)38(3)19-23)33(43)40-28(15-21-9-5-4-6-10-21)32(42)39-14-8-13-29(39)35(40,44)45-34/h4-7,9-12,16,18,20,23,27-29,36,44H,8,13-15,17,19H2,1-3H3,(H,37,41)/t23-,27-,28+,29+,34-,35+/m1/s1
SMILES CC(C)[C@@]1(C(=O)N2[C@H](C(=O)N3CCC[C@H]3[C@@]2(O1)O)CC4=CC=CC=C4)NC(=O)[C@H]5CN([C@@H]6CC7=CNC8=CC=CC(=C78)C6=C5)C
InChI Key HEFIYUQVAZFDEE-MKTPKCENSA-N
Molecular Formula C35H39N5O5
Exact Mass 609.295 g/mol

Data and Resources

Metadata Information

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DOI
License URL https://creativecommons.org/licenses/by-sa/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Washington_State_Univ-BML81191
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MetadataPublished 2016-01-19
Related Molecule
  • (6aR,9R)-N-[(1S,2S,4R,7S)-7-benzyl-2-hydroxy-5,8-dioxo-4-propan-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CHEBI:4821 chebi
    CHEMBL446315 chembl
    177877 surechembl
    30957132 surechembl
    31116 pubchem
    3E58HO2T0U fdasrs
    PD237914 probes_and_drugs
    FETFUG CCDC
    153861 bindingdb
    153862 bindingdb
    154017 bindingdb
    154018 bindingdb
    154236 bindingdb
    154320 bindingdb
    50952633 bindingdb
    50952639 bindingdb
    51180677 bindingdb
    51180697 bindingdb
    55529 bindingdb
    The data in this table is sourced from UniChem at EBI.