RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0159942
RefMet name	Tolterodine
Systematic name	2-[(1R)-3-[bis(propan-2-yl)amino]-1-phenylpropyl]-4-methylphenol
Synonyms	PubChem Synonyms
Exact mass	325.240565 (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	C22H31NO	View other entries in RefMet with this formula
Molecular descriptors
Molfile	43278 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C22H31NO/c1-16(2)23(17(3)4)14-13-20(19-9-7-6-8-10-19)21-15-18(5)11-12-22(21)24/h6-12,15-17,20,24H,13-14H2,1-5H3/t20-/m1/s 1
InChIKey	OOGJQPCLVADCPB-HXUWFJFHSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CC(C)N(CC[C@H](c1ccccc1)c1cc(C)ccc1O)C(C)C Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Benzenoids
Main Class	Benzenes
Sub Class	Diphenylmethanes
Distribution of Tolterodine 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 Tolterodine
External Links
Pubchem CID	443879
ChEBI ID	9622
KEGG ID	C07750
HMDB ID	HMDB0015170
Chemspider ID	391967
EPA CompTox	DTXCID10209345
Spectral data for Tolterodine standards
MassBank(EU)	View MS spectra
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)