RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0159950
RefMet name	Tiotropium
Systematic name	(1R,2S,4R,5S)-7-{[2-hydroxy-2,2-bis(thiophen-2-yl)acetyl]oxy}-9,9-dimethyl-3-oxa-9-azatricyclo[3.3.1.0^{2,4}]nonan-9-ium
Synonyms	PubChem Synonyms
Exact mass	392.099025 (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	C19H22NO4S2	View other entries in RefMet with this formula
Molecular descriptors
Molfile	146069 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C19H22NO4S2/c1-20(2)12-9-11(10-13(20)17-16(12)24-17)23-18(21)19(22,14-5-3-7-25-14)15-6-4-8-26-15/h3-8,11-13,16-17,22H,9-1 0H2,1-2H3/q+1/t11?,12-,13+,16+,17-
InChIKey	LERNTVKEWCAPOY-DZZGSBJMSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C[N+]1(C)[C@H]2C[C@@H](C[C@@H]1[C@@H]1[C@H]2O1)OC(=O)C(c1cccs1)(c1cccs1)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organoheterocyclic compounds
Main Class	Morpholines
Sub Class	Morpholines
Distribution of Tiotropium in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Studies	NMDR Studies reporting Tiotropium
External Links
Pubchem CID	5487427
ChEBI ID	90960
HMDB ID	HMDB0015479
Drugbank DB	DB01409
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)