RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0002791
RefMet name	Bicalutamide
Systematic name	(2R)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[(4-fluorophenyl)sulfonyl]-2-hydroxy-2-methylpropanamide
Synonyms	PubChem Synonyms
Exact mass	430.061042 (neutral)	Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M.CH3]+ [M+Ag]+ [M+H+CH3OH]+ [M+H+CH3CN]+ [M+H+2CH3CN]+ [M+Na+CH3CN]+ [M.NaFormate+H]+ [M.NH4Formate+H]+ [M.TMSi]+ [M.tBuDMSi]+ [M+H-Hexose]+ [M+H-EtnP]+ [M+H-SerP]+ [M-H]- [M-H-H2O]- [M-CH3]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+Na-2H]- [M+K-2H]- [M.Formate]- [M.NaFormate-H]- [M.NH4Formate-H]- [M.F]- [M-H-Ser]- [M.HF2]- M(neutral)    View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
Formula	C18H14F4N2O4S	View other entries in RefMet with this formula
Molecular descriptors
Molfile	53005 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C18H14F4N2O4S/c1-17(26,10-29(27,28)14-6-3-12(19)4-7-14)16(25)24-13-5-2-11(9-23)15(8-13)18(20,21)22/h2-8,26H,10H2,1H3,(H,2 4,25)/t17-/m0/s1
InChIKey	LKJPYSCBVHEWIU-KRWDZBQOSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C[C@](CS(=O)(=O)c1ccc(cc1)F)(C(=O)Nc1ccc(C#N)c(c1)C(F)(F)F)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Benzenoids
Main Class	Benzenes
Sub Class	Trifluoromethylbenzenes
Distribution of Bicalutamide in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Platform	Platform (MS/NMR) used for detection
Chromatography	Chromatography methods used for detection
Studies	NMDR Studies reporting Bicalutamide
External Links
Pubchem CID	56069
ChEBI ID	39589
KEGG ID	C08160
HMDB ID	HMDB0015260
EPA CompTox	DTXCID00209197
Spectral data for Bicalutamide standards
MassBank(EU)	View MS spectra
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)