RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0204237
RefMet name	Vildagliptin
Synonyms	PubChem Synonyms
Exact mass	303.194677 (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	C17H25N3O2	View other entries in RefMet with this formula
Molecular descriptors
Molfile	43636 (Download molfile/View MW Metabolite Database details)
InChI
InChIKey	SYOKIDBDQMKNDQ-XWTIBIIYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C1C[C@@H](C#N)N(C1)C(=O)CNC12CC3CC(C1)CC(C3)(C2)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organic acids
Main Class	Amino acids and peptides
Sub Class	Amino acids
Distribution of Vildagliptin 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 Vildagliptin
External Links
Pubchem CID	6918537
ChEBI ID	135285
HMDB ID	HMDB0015596
Chemspider ID	5293734
EPA CompTox	DTXCID40818060
Spectral data for Vildagliptin standards
MassBank(EU)	View MS spectra
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)