RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0161069
RefMet name	Moxifloxacin
Systematic name	7-[(4aS,7aS)-octahydro-1H-pyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
Synonyms	PubChem Synonyms
Exact mass	401.175085 (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	C21H24FN3O4	View other entries in RefMet with this formula
Molecular descriptors
Molfile	42620 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C21H24FN3O4/c1-29-20-17-13(19(26)14(21(27)28)9-25(17)12-4-5-12)7-15(22)18(20)24-8-11-3-2-6-23-16(11)10-24/h7,9,11-12,16,2 3H,2-6,8,10H2,1H3,(H,27,28)/t11-,16+/m0/s1
InChIKey	FABPRXSRWADJSP-MEDUHNTESA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	COc1c2c(cc(c1N1C[C@@H]3CCCN[C@@H]3C1)F)c(=O)c(cn2C1CC1)C(=O)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Alkaloids
Main Class	Anthranilic acid alkaloids
Sub Class	Acridone alkaloids
Distribution of Moxifloxacin in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Studies	NMDR Studies reporting Moxifloxacin
External Links
Pubchem CID	152946
ChEBI ID	63611
KEGG ID	C07663
HMDB ID	HMDB0014363
Chemspider ID	134802
EPA CompTox	DTXCID70197113
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)