Dataset

Hydroxy-roquefortine C; LC-ESI-ITFT; MS2; CE: 10; R=17500; [M+H]+

This MassBank record with Accession MSBNK-AAFC-AC000781 contains the MS2 mass spectrum of Hydroxy-roquefortine C with the InChIkey NNCYWYKIMLRIRQ-OQLLNIDSSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C22H23N5O3/c1-4-21(2,3)22-10-17-18(28)25-15(9-13-11-23-12-24-13)19(29)26(17)20(22)27(30)16-8-6-5-7-14(16)22/h4-9,11-12,17,20,30H,1,10H2,2-3H3,(H,23,24)(H,25,28)/b15-9+
SMILES CC(C)(C=C)C12CC3C(=O)N/C(=C/C4=CN=CN4)/C(=O)N3C1N(C5=CC=CC=C25)O
InChI Key NNCYWYKIMLRIRQ-OQLLNIDSSA-N
Molecular Formula C22H23N5O3
Exact Mass 405.180 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-AC000781
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MetadataPublished 2017-07-07
Related Molecule
  • (4E)-16-hydroxy-4-(1H-imidazol-5-ylmethylidene)-9-(2-methylbut-3-en-2-yl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    181953 ChEBI
    91820316 PubChem
    DTXSID60894048 EPA CompTox Dashboard
    The data in this table is sourced from UniChem at EBI.