RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0043217
RefMet name	Cinitapride
Systematic name	4-amino-N-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]-2-ethoxy-5-nitrobenzamide
Synonyms	PubChem Synonyms
Exact mass	402.226706 (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	C21H30N4O4	View other entries in RefMet with this formula
Molecular descriptors
Molfile	43725 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C21H30N4O4/c1-2-29-20-13-18(22)19(25(27)28)12-17(20)21(26)23-16-8-10-24(11-9-16)14-15-6-4-3-5-7-15/h3-4,12-13,15-16H,2,5- 11,14,22H2,1H3,(H,23,26)
InChIKey	ZDLBNXXKDMLZMF-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CCOc1cc(c(cc1C(=O)NC1CCN(CC1)CC1CC=CCC1)[N+](=O)[O-])N Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Benzenoids
Main Class	Benzenes
Sub Class	Aminobenzoic acids
Distribution of Cinitapride 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 Cinitapride
External Links
Pubchem CID	68867
ChEBI ID	135642
HMDB ID	HMDB0015698
Chemspider ID	62099
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)