RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0159336
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
Synonyms	PubChem Synonyms
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
Molecular descriptors
Molfile	69972 (Download molfile/View MW Metabolite Database details)
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
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)
Chemical/Biochemical Classification
Super Class	Alkaloids
Main Class	Tryptophan alkaloids
Sub Class	Cinchona alkaloids
Distribution of IACI in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Platform	Platform (MS/NMR) used for detection
Chromatography	Chromatography methods used for detection
Studies	NMDR Studies reporting IACI
External Links
Pubchem CID	656579
ChEBI ID	5846
KEGG ID	C11600
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)