Dataset

Ergocristine; LC-ESI-ITFT; MS2; CE: 40; R=17500; [M+H]+

This MassBank record with Accession MSBNK-AAFC-AC000355 contains the MS2 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

Field Value
DOI
License URL https://creativecommons.org/licenses/by-sa/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-AAFC-AC000355
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MetadataPublished 2017-07-07
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
    CB6679828 ChemicalBook
    J14.843A Nikkaji
    30702 BindingDB
    FETFUG CCDC
    ZINC000053282743 ZINC
    C09164 KEGG Ligand
    15087665 PubChem: Thomson Pharma
    CHEMBL446315 ChEMBL
    4821 ChEBI
    3E58HO2T0U FDA SRS
    SCHEMBL177877 SureChEMBL
    DTXSID40891858 EPA CompTox Dashboard
    MTBLC4821 Metabolights
    31116 PubChem
    60061164 NMRShiftDB
    The data in this table is sourced from UniChem at EBI.