RefMet Compound Details

MW structure	69477 (View MW Metabolite Database details)
RefMet name	Homaline
Systematic name	(4S)-5-methyl-1-[4-[(4S)-5-methyl-2-oxo-4-phenyl-1,5-diazocan-1-yl]butyl]-4-phenyl-1,5-diazocan-2-one
SMILES	CN1CCCN(CCCCN2CCCN(C)[C@@H](CC2=O)c2ccccc2)C(=O)C[C@H]1c1ccccc1   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass	490.330777 (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	C30H42N4O2	View other entries in RefMet with this formula
InChI	InChI=1S/C30H42N4O2/c1-31-17-11-21-33(29(35)23-27(31)25-13-5-3-6-14-25)19-9-10-20-34-22-12-18-32(2)28(24-30(34)36)26-15-7-4-8-16-2 6/h3-8,13-16,27-28H,9-12,17-24H2,1-2H3/t27-,28-/m0/s1
InChIKey	LNCIXDIFZNXBDP-NSOVKSMOSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Alkaloids
Main Class	Ornithine alkaloids
Sub Class	Polyamines
Pubchem CID	442860
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)