Metabolite N-didesmethyltrimebutine

Name

N-didesmethyltrimebutine

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 359.422
Monoisotopic: 359.173272909

Chemical Formula

C₂₀H₂₅NO₅

InChI Key

CSWLMBOWWYYFHA-UHFFFAOYSA-N

InChI

InChI=1S/C20H25NO5/c1-5-20(21,15-9-7-6-8-10-15)13-26-19(22)14-11-16(23-2)18(25-4)17(12-14)24-3/h6-12H,5,13,21H2,1-4H3

IUPAC Name

2-amino-2-phenylbutyl 3,4,5-trimethoxybenzoate

SMILES

CCC(N)(COC(=O)C1=CC(OC)=C(OC)C(OC)=C1)C1=CC=CC=C1

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03e9-0908000000-a82b27864f9707e4654b
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0901-0945000000-bf784516f3bb27336aef
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-01ot-0954000000-a4fa967b02e1ac9c6d15
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-003u-0912000000-fa54317297a7f23dc53b
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0pb9-9620000000-d31efdb8e9892f9e9233
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-003r-1900000000-99b1cc42d9ef34bcaf16

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	184.58302	predicted	DeepCCS 1.0 (2019)
[M+H]+	187.04544	predicted	DeepCCS 1.0 (2019)
[M+Na]+	195.19116	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties