RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0200740
RefMet name	Eszopiclone
Systematic name	(5S)-6-(5-chloropyridin-2-yl)-7-oxo-5H,6H,7H-pyrrolo[3,4-b]pyrazin-5-yl 4-methylpiperazine-1-carboxylate
Synonyms	PubChem Synonyms
Exact mass	388.105066 (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	C17H17ClN6O3	View other entries in RefMet with this formula
Molecular descriptors
Molfile	42763 (Download molfile/View MW Metabolite Database details)
InChI
InChIKey	GBBSUAFBMRNDJC-INIZCTEOSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CN1CCN(CC1)C(=O)O[C@H]1c2c(C(=O)N1c1ccc(cn1)Cl)nccn2 Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Alkaloids
Main Class	Pyridine alkaloids
Sub Class	Nicotinic acid alkaloids
Distribution of Eszopiclone 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 Eszopiclone
External Links
Pubchem CID	969472
ChEBI ID	53760
HMDB ID	HMDB0014546
Chemspider ID	839530
EPA CompTox	DTXCID2021155
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)