RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0037548
RefMet name	Tetrapentylammonium
Systematic name	N,N,N-tripentylpentanaminium
Synonyms	PubChem Synonyms
Exact mass	298.347375 (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	C20H44N	View other entries in RefMet with this formula
Molecular descriptors
Molfile	55061 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C20H44N/c1-5-9-13-17-21(18-14-10-6-2,19-15-11-7-3)20-16-12-8-4/h5-20H2,1-4H3/q+1
InChIKey	GJSGYPDDPQRWPK-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CCCCC[N+](CCCCC)(CCCCC)CCCCC Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organic nitrogen compounds
Main Class	Organonitrogen compounds
Sub Class	Other organonitrogen compounds
Distribution of Tetrapentylammonium 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 Tetrapentylammonium
External Links
Pubchem CID	17249
ChEBI ID	35009
KEGG ID	C13815
EPA CompTox	DTXCID6089183
Spectral data for Tetrapentylammonium standards
MassBank(EU)	View MS spectra
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)