RefMet Compound Details

MW structure	69820 (View MW Metabolite Database details)
RefMet name	Obliquine
Systematic name	[1,3]dioxolo[4,5-j]phenanthridine
SMILES	CN1C2C[C@@H](C=C[C@@]32c2cc4c(cc2CN(CCc2ccc(cc2)O)[C@@H]3C1=O)OCO4)OC   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass	448.199822 (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	C26H28N2O5	View other entries in RefMet with this formula
InChI	InChI=1S/C26H28N2O5/c1-27-23-12-19(31-2)7-9-26(23)20-13-22-21(32-15-33-22)11-17(20)14-28(24(26)25(27)30)10-8-16-3-5-18(29)6-4-16/h 3-7,9,11,13,19,23-24,29H,8,10,12,14-15H2,1-2H3/t19-,23?,24-,26+/m1/s1
InChIKey	MNZZTIOCKJEHEP-OILWITKYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Alkaloids
Main Class	Tyrosine alkaloids
Sub Class	Isoquinoline alkaloids
Pubchem CID	118701477
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)