RefMet Compound Details

RefMet ID	RM0108606
MW structure	69465 (View MW Metabolite Database details)
RefMet name	Acutumidine
Systematic name	4-[4-[2-(3,4-dimethoxyphenyl)ethyl]-5-methyl-1H-imidazol-2-yl]butyl acetate
SMILES	COC1=CC(=O)[C@]2([C@H](C[C@@]34C(=C(C(=O)C[C@@]23CCN4)OC)OC)Cl)[C@@H]1O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass	383.113567 (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	C18H22ClNO6	View other entries in RefMet with this formula
InChI	InChI=1S/C18H22ClNO6/c1-24-10-6-12(22)18(14(10)23)11(19)8-17-15(26-3)13(25-2)9(21)7-16(17,18)4-5-20-17/h6,11,14,20,23H,4-5,7-8H2,1 -3H3/t11-,14+,16+,17+,18+/m0/s1
InChIKey	SBALNGLYQFMKPR-NQTWQHAWSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Alkaloids
Main Class	Alkaloids
Sub Class	Other alkaloids
Pubchem CID	442840
ChEBI ID	2452
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)