Dataset

Ergocorninine; LC-ESI-ITFT; MS2; CE: 20; R=17500; [M+Na]+

This MassBank record with Accession MSBNK-AAFC-AC000299 contains the MS2 mass spectrum of Ergocorninine with the InChIkey UJYGDMFEEDNVBF-OGGGUQDZSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C31H39N5O5/c1-16(2)26-28(38)35-11-7-10-24(35)31(40)36(26)29(39)30(41-31,17(3)4)33-27(37)19-12-21-20-8-6-9-22-25(20)18(14-32-22)13-23(21)34(5)15-19/h6,8-9,12,14,16-17,19,23-24,26,32,40H,7,10-11,13,15H2,1-5H3,(H,33,37)/t19-,23-,24+,26+,30-,31+/m1/s1
SMILES CC(C)[C@H]1C(=O)N2CCC[C@H]2[C@]3(N1C(=O)[C@](O3)(C(C)C)NC(=O)[C@H]4CN([C@@H]5CC6=CNC7=CC=CC(=C67)C5=C4)C)O
InChI Key UJYGDMFEEDNVBF-OGGGUQDZSA-N
Molecular Formula C31H39N5O5
Exact Mass 561.295 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-AC000299
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MetadataPublished 2017-07-07
Related Molecule
  • (6aR,9R)-N-[(1S,2S,4R,7S)-2-hydroxy-5,8-dioxo-4,7-di(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
    60061167 NMRShiftDB
    7W36B25464 FDA SRS
    73453 PubChem
    15335056 PubChem: Thomson Pharma
    LSM-2437 LINCS
    SCHEMBL78984 SureChEMBL
    ZINC000056871297 ZINC
    MTBLC4820 Metabolights
    4820 ChEBI
    CHEMBL1385840 ChEMBL
    C09162 KEGG Ligand
    J14.844J Nikkaji
    CB0683089 ChemicalBook
    30709 BindingDB
    The data in this table is sourced from UniChem at EBI.