RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0108846
RefMet name	Azidopine
Systematic name	O5-[2-[(4-azidobenzoyl)amino]ethyl] O3-ethyl 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
Synonyms	PubChem Synonyms
Exact mass	557.188604 (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	C27H26F3N5O5	View other entries in RefMet with this formula
Molecular descriptors
Molfile	69958 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C27H26F3N5O5/c1-4-39-25(37)21-15(2)33-16(3)22(23(21)19-7-5-6-8-20(19)27(28,29)30)26(38)40-14-13-32-24(36)17-9-11-18(12-10 -17)34-35-31/h5-12,23,33H,4,13-14H2,1-3H3,(H,32,36)
InChIKey	SWMHKFTXBOJETC-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CCOC(=O)C1=C(C)NC(=C(C1c1ccccc1C(F)(F)F)C(=O)OCCNC(=O)c1ccc(cc1)N=[N+]=[N-])C Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Benzenoids
Main Class	Benzenes
Sub Class	Trifluoromethylbenzenes
Distribution of Azidopine 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 Azidopine
External Links
Pubchem CID	656406
ChEBI ID	2952
KEGG ID	C11282
HMDB ID	HMDB0248800
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)