EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:90854 - cobimetinib(1+)

ChEBI IDCHEBI:90854
ChEBI Namecobimetinib(1+)
Stars
DefinitionAn organic cation obtained by protonation of the secondary amino group of cobimetinib.
Last Modified7 January 2016
SubmitterSteve
DownloadsMolfile
FormulaC21H22F3IN3O2
Net Charge+1
Average Mass532.324
Monoisotopic Mass532.07034
SMILESO=C(c1ccc(F)c(F)c1Nc1ccc(I)cc1F)N1CC(O)([C@@H]2CCCC[NH2+]2)C1
InChIInChI=1S/C21H21F3IN3O2/c22-14-6-5-13(19(18(14)24)27-16-7-4-12(25)9-15(16)23)20(29)28-10-21(30,11-28)17-3-1-2-8-26-17/h4-7,9,17,26-27,30H,1-3,8,10-11H2/p+1/t17-/m0/s1
InChIKeyBSMCAPRUBJMWDF-KRWDZBQOSA-O
ChEBI Ontology
Outgoing Relation(s)
cobimetinib(1+) (CHEBI:90854) is a ammonium ion derivative (CHEBI:35274)
cobimetinib(1+) (CHEBI:90854) is a organic cation (CHEBI:25697)
cobimetinib(1+) (CHEBI:90854) is conjugate acid of cobimetinib (CHEBI:90851)
Incoming Relation(s)
cobimetinib fumarate (CHEBI:90853) has part cobimetinib(1+) (CHEBI:90854)
cobimetinib (CHEBI:90851) is conjugate base of cobimetinib(1+) (CHEBI:90854)
IUPAC Name 
(2S)-2-{1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]-3-hydroxyazetidin-3-yl}piperidin-1-ium
Synonym  Source
cobimetinib cationChEBI