Metabolite N-desethyloxybutynin

Name

N-desethyloxybutynin

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

8809SNK4F7

CAS number

Not Available

Weight

Average: 329.4333
Monoisotopic: 329.199093735

Chemical Formula

C₂₀H₂₇NO₃

InChI Key

SNIBJKHIKIIGPR-UHFFFAOYSA-N

InChI

InChI=1S/C20H27NO3/c1-2-21-15-9-10-16-24-19(22)20(23,17-11-5-3-6-12-17)18-13-7-4-8-14-18/h3,5-6,11-12,18,21,23H,2,4,7-8,13-16H2,1H3

IUPAC Name

4-(ethylamino)but-2-yn-1-yl 2-cyclohexyl-2-hydroxy-2-phenylacetate

SMILES

CCNCC#CCOC(=O)C(O)(C1CCCCC1)C1=CC=CC=C1

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-000i-1900000000-4a123f0b176519c2fc3c
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-001i-0009000000-84839acf475456159cfb
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004r-0937000000-860dd288921976d7520f
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0uxs-9130000000-8236df6db7e167fc8afb
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-003i-0890000000-00c22bac1ca736b42f9a
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0239-0910000000-e26593e589db00f2c67d
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0f89-9010000000-312c6b1752b49aba5c1b

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	185.3461374	predicted	DarkChem Lite v0.1.0
[M-H]-	172.92606	predicted	DeepCCS 1.0 (2019)
[M+H]+	185.8188374	predicted	DarkChem Lite v0.1.0
[M+H]+	175.28406	predicted	DeepCCS 1.0 (2019)
[M+Na]+	185.1509374	predicted	DarkChem Lite v0.1.0
[M+Na]+	181.37721	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties