Metabolite Cotinine glucuronide

Name

Cotinine glucuronide

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 352.3392
Monoisotopic: 352.127051004

Chemical Formula

C₁₆H₂₀N₂O₇

InChI Key

XWZCZWKUGIQPJD-UHFFFAOYSA-N

InChI

InChI=1S/C16H20N2O7/c1-17-9(4-5-10(17)19)8-3-2-6-18(7-8)15-13(22)11(20)12(21)14(25-15)16(23)24/h2-3,6-7,9,11-15,20-22H,4-5H2,1H3

IUPAC Name

1-(6-carboxylato-3,4,5-trihydroxyoxan-2-yl)-3-(1-methyl-5-oxopyrrolidin-2-yl)-1lambda5-pyridin-1-ylium

SMILES

CN1C(CCC1=O)C1=C[N+](=CC=C1)C1OC(C(O)C(O)C1O)C([O-])=O

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-0a4i-9164000000-b507b999fbd5fca0f223

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	195.5110931	predicted	DarkChem Lite v0.1.0
[M-H]-	175.15678	predicted	DeepCCS 1.0 (2019)
[M+H]+	195.0825931	predicted	DarkChem Lite v0.1.0
[M+H]+	177.51479	predicted	DeepCCS 1.0 (2019)
[M+Na]+	195.1995931	predicted	DarkChem Lite v0.1.0
[M+Na]+	183.60796	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties