RefMet Compound Details

MW structure	69972 (View MW Metabolite Database details)
RefMet name	IACI
Systematic name	4-azido-N-[4-[(R)-[(2S,5R)-5-ethylquinuclidin-2-yl]-hydroxy-methyl]-8-quinolyl]-2-hydroxy-5-iodanyl-benzamide
SMILES	CC[C@H]1CN2CCC1C[C@H]2[C@@H](c1ccnc2c1cccc2NC(=O)c1cc(c(cc1O)N=[N+]=[N-])[125I])O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass	596.119094 (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	C26H27IN6O3	View other entries in RefMet with this formula
InChI	InChI=1S/C26H27IN6O3/c1-2-14-13-33-9-7-15(14)10-22(33)25(35)17-6-8-29-24-16(17)4-3-5-20(24)30-26(36)18-11-19(27)21(31-32-28)12-23( 18)34/h3-6,8,11-12,14-15,22,25,34-35H,2,7,9-10,13H2,1H3,(H,30,36)/t14-,15?,22-,25+/m0/s1/i27-2
InChIKey	VWFWJPJMAFRNET-MQWMPURMSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Alkaloids
Main Class	Tryptophan alkaloids
Sub Class	Cinchona alkaloids
Pubchem CID	656579
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)