RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0049429
RefMet name	Ruscopine
Systematic name	N'-[4-(aminomethyleneamino)-1-[2-(3,4-dimethoxyphenyl)ethyl]butyl]formamidine
Synonyms	PubChem Synonyms
Exact mass	306.205576 (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	C16H26N4O2	View other entries in RefMet with this formula
Molecular descriptors
Molfile	68857 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C16H26N4O2/c1-21-15-8-6-13(10-16(15)22-2)5-7-14(20-12-18)4-3-9-19-11-17/h6,8,10-12,14H,3-5,7,9H2,1-2H3,(H2,17,19)(H2,18,2 0)
InChIKey	JVNVHIPXYJPRRV-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	COc1ccc(CCC(CCC/N=C/N)/N=C/N)cc1OC Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Benzenoids
Main Class	Phenylpropylamines
Sub Class	Phenylpropylamines
Distribution of Ruscopine in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Studies	NMDR Studies reporting Ruscopine
External Links
Pubchem CID	441579
ChEBI ID	8914
KEGG ID	C08510
EPA CompTox	DTXCID80964116
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)