Dataset

Roquefortine C

This MassBank record with Accession MSBNK-AAFC-AC000216 contains the MS2 mass spectrum of Roquefortine C with the InChIkey SPWSUFUPTSJWNG-JJUKSXGLSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C22H23N5O2/c1-4-21(2,3)22-10-17-18(28)25-16(9-13-11-23-12-24-13)19(29)27(17)20(22)26-15-8-6-5-7-14(15)22/h4-9,11-12,17,20,26H,1,10H2,2-3H3,(H,23,24)(H,25,28)/b16-9+/t17-,20-,22+/m0/s1
SMILES CC(C)(C=C)[C@@]12C[C@H]3C(=O)N/C(=C/C4=CN=CN4)/C(=O)N3[C@@H]1NC5=CC=CC=C25
InChI Key SPWSUFUPTSJWNG-JJUKSXGLSA-N
Molecular Formula C22H23N5O2
Exact Mass 389.185 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-AC000216
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T09:21:50.355342
MetadataModified 2024-01-11T09:21:50.501656
MetadataPublished 2017-07-07
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
CHEMBL517788 ChEMBL
183713 ChEBI
70130328 NMRShiftDB
50135245 PubChem: Thomson Pharma
57299529 PubChem: Thomson Pharma
21608802 PubChem
PD018692 ProbesDrugs
DTXSID20891816 EPA CompTox Dashboard
MolPort-042-675-291 MolPort
MolPort-044-561-258 MolPort
CB8422875 ChemicalBook
ZINC000014687876 ZINC
HY-N6748 MedChemExpress
4VW6U94XFK FDA SRS
The data in this table is sourced from UniChem at EBI.