RefMet Compound Details

MW structure	50852 (View MW Metabolite Database details)
RefMet name	4,21-Dehydrogeissoschizine
Systematic name	methyl (19E)-16-(hydroxymethylidene)coryna-4(21),19-dien-4-ium-17-oate
SMILES	C/C=C\1/C=[N+]2CCc3c4ccccc4[nH]c3[C@@H]2C[C@@H]1/C(=C/O)/C(=O)OC   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass	351.170868 (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	C21H23N2O3	View other entries in RefMet with this formula
InChI	InChI=1S/C21H22N2O3/c1-3-13-11-23-9-8-15-14-6-4-5-7-18(14)22-20(15)19(23)10-16(13)17(12-24)21(25)26-2/h3-7,11-12,16,19,22H,8-10H2, 1-2H3/p+1/b13-3-/t16-,19-/m0/s1
InChIKey	CUHFIPBCFIPFJM-JXSBNBLESA-O	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Alkaloids
Main Class	Tryptophan alkaloids
Sub Class	Carboline alkaloids
Pubchem CID	5280619
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)