RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0205018
RefMet name	Deacetyldiltiazem
Synonyms	PubChem Synonyms
Exact mass	372.150763 (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	C20H24N2O3S	View other entries in RefMet with this formula
Molecular descriptors
Molfile	38214 (Download molfile/View MW Metabolite Database details)
InChI
InChIKey	NZHUXMZTSSZXSB-MOPGFXCFSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CN(C)CCN1c2ccccc2S[C@@H](c2ccc(cc2)OC)[C@H](C1=O)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organoheterocyclic compounds
Main Class	Benzothiazepines
Sub Class	Benzothiazepines
Distribution of Deacetyldiltiazem 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 Deacetyldiltiazem
External Links
Pubchem CID	91638
ChEBI ID	169833
HMDB ID	HMDB0002873
Chemspider ID	82743
Spectral data for Deacetyldiltiazem standards
MassBank(EU)	View MS spectra
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)