RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0118118
RefMet name	Levocabastine
Systematic name	(3S,4R)-1-[4-cyano-4-(4-fluorophenyl)cyclohexyl]-3-methyl-4-phenylpiperidine-4-carboxylic acid
Synonyms	PubChem Synonyms
Exact mass	420.221306 (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	C26H29FN2O2	View other entries in RefMet with this formula
Molecular descriptors
Molfile	145829 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C26H29FN2O2/c1-19-17-29(16-15-26(19,24(30)31)21-5-3-2-4-6-21)23-11-13-25(18-28,14-12-23)20-7-9-22(27)10-8-20/h2-10,19,23H ,11-17H2,1H3,(H,30,31)/t19-,23?,25?,26-/m1/s1
InChIKey	ZCGOMHNNNFPNMX-KYTRFIICSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C[C@@H]1CN(CC[C@@]1(c1ccccc1)C(=O)O)[C@@H]1CC[C@@](CC1)(C#N)c1ccc(cc1)F Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organoheterocyclic compounds
Main Class	Piperidines
Sub Class	Phenylpiperidines
Distribution of Levocabastine 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 Levocabastine
External Links
Pubchem CID	54385
ChEBI ID	135679
HMDB ID	HMDB0015238
Drugbank DB	DB01106
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)