RefMet Compound Details

MW structure	68857 (View MW Metabolite Database details)
RefMet name	Ruscopine
Systematic name	N'-[4-(aminomethyleneamino)-1-[2-(3,4-dimethoxyphenyl)ethyl]butyl]formamidine
SMILES	COc1ccc(CCC(CCC/N=C/N)/N=C/N)cc1OC   Run Tanimoto similarity search (with similarity coefficient >=0.6)
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
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
Super Class	Benzenoids
Main Class	Phenylpropylamines
Sub Class	Phenylpropylamines
Pubchem CID	441579
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)