RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0137313
RefMet name	Propantheline chloride
Systematic name	diisopropyl-methyl-[2-(9H-xanthene-9-carbonyloxy)ethyl]ammonium;chloride
Synonyms	PubChem Synonyms
Exact mass	403.191422 (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	C23H30ClNO3	View other entries in RefMet with this formula
Molecular descriptors
Molfile	69750 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C23H30NO3.ClH/c1-16(2)24(5,17(3)4)14-15-26-23(25)22-18-10-6-8-12-20(18)27-21-13-9-7-11-19(21)22;/h6-13,16-17,22H,14-15H2, 1-5H3;1H/q+1;/p-1
InChIKey	BCKRMIBTFWVFEV-UHFFFAOYSA-M	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CC(C)[N+](C)(CCOC(=O)C1c2ccccc2Oc2ccccc12)C(C)C.[Cl-] Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Benzenoids
Main Class	Benzopyrans
Sub Class	1-benzopyrans
Distribution of Propantheline chloride 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 Propantheline chloride
External Links
Pubchem CID	443396
ChEBI ID	8483
KEGG ID	C11762
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)