RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0224166
RefMet name	Gefitinib
Systematic name	N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[3-(morpholin-4-yl)propoxy]quinazolin-4-amine
Synonyms	PubChem Synonyms
Exact mass	446.152097 (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	C22H24ClFN4O3	View other entries in RefMet with this formula
Molecular descriptors
Molfile	42702 (Download molfile/View MW Metabolite Database details)
InChI
InChIKey	XGALLCVXEZPNRQ-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Chemical/Biochemical Classification
Super Class	Organoheterocyclic compounds
Main Class	Benzodiazines
Sub Class	Quinazolinamines
Distribution of Gefitinib 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 Gefitinib
External Links
Pubchem CID	123631
HMDB ID	HMDB0014462
Chemspider ID	110217
EPA CompTox	DTXCID6021034
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)