RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0136606
RefMet name	Fluspirilene
Systematic name	8-[4,4-bis(4-fluorophenyl)butyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
Synonyms	PubChem Synonyms
Exact mass	475.243519 (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	C29H31F2N3O	View other entries in RefMet with this formula
Molecular descriptors
Molfile	43630 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C29H31F2N3O/c30-24-12-8-22(9-13-24)27(23-10-14-25(31)15-11-23)7-4-18-33-19-16-29(17-20-33)28(35)32-21-34(29)26-5-2-1-3-6- 26/h1-3,5-6,8-15,27H,4,7,16-21H2,(H,32,35)
InChIKey	QOYHHIBFXOOADH-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	c1ccc(cc1)N1CNC(=O)C21CCN(CCCC(c1ccc(cc1)F)c1ccc(cc1)F)CC2 Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Benzenoids
Main Class	Benzenes
Sub Class	Diphenylmethanes
Distribution of Fluspirilene 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 Fluspirilene
External Links
Pubchem CID	3396
ChEBI ID	93369
HMDB ID	HMDB0015590
Chemspider ID	3279
EPA CompTox	DTXCID5025152
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)