RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0108603
RefMet name	Tegaserod
Systematic name	2-[(5-methoxy-2,3-dihydro-1H-indol-3-yl)methylene]-N-pentylhydrazinecarboximidamide
Synonyms	PubChem Synonyms
Exact mass	301.190260 (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	C16H23N5O	View other entries in RefMet with this formula
Molecular descriptors
Molfile	57606 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C16H23N5O/c1-3-4-5-8-18-16(17)21-20-11-12-10-19-15-7-6-13(22-2)9-14(12)15/h6-7,9-11,19H,3-5,8H2,1-2H3,(H3,17,18,21)/b20-1 1+
InChIKey	IKBKZGMPCYNSLU-RGVLZGJSSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CCCCCNC(=N)N/N=C/c1c[nH]c2ccc(cc12)OC Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Alkaloids
Main Class	Tryptophan alkaloids
Sub Class	Simple indole alkaloids
Distribution of Tegaserod 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 Tegaserod
External Links
Pubchem CID	135409453
ChEBI ID	51043
EPA CompTox	DTXCID901049436
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)