Dataset
Roquefortine L
Chemical Info
InChI | InChI=1S/C22H21N5O3/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/h4-9,11-12,17H,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)N3C1=[N+](C5=CC=CC=C25)[O-] |
InChI Key | JKXUAFUJOVITSU-OQLLNIDSSA-N |
Molecular Formula | C22H21N5O3 |
Exact Mass | 403.164 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-AC000816 |
Version | |
Author | |
Maintainer | |
Language | |
MetadataCreated | 2024-01-11T09:23:08.348819 |
MetadataModified | 2024-01-11T09:23:08.486930 |
MetadataPublished | 2017-07-07 |
Field | Value |
---|---|
Measurement Technique | liquid chromatography-mass spectrometry |
Measurement Variables |
Data-Source Molecule ID | Data-Source |
---|---|
91820590 | PubChem |
DTXSID00894027 | EPA CompTox Dashboard |
The data in this table is sourced from UniChem at EBI. |