RefMet Compound Details

MW structure	55027 (View MW Metabolite Database details)
RefMet name	Flucythrinate
Systematic name	cyano(3-phenoxyphenyl)methyl (2S)-2-[4-(difluoromethoxy)phenyl]-3-methylbutanoate
SMILES	CC(C)[C@@H](c1ccc(cc1)OC(F)F)C(=O)OC(C#N)c1cccc(c1)Oc1ccccc1   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass	451.159515 (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	C26H23F2NO4	View other entries in RefMet with this formula
InChI	InChI=1S/C26H23F2NO4/c1-17(2)24(18-11-13-21(14-12-18)32-26(27)28)25(30)33-23(16-29)19-7-6-10-22(15-19)31-20-8-4-3-5-9-20/h3-15,17, 23-24,26H,1-2H3/t23?,24-/m0/s1
InChIKey	GBIHOLCMZGAKNG-CGAIIQECSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Fatty Acyls
Main Class	Fatty acids
Sub Class	Fatty esters
Pubchem CID	12797557
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)