Metabolite 6-O-desmethyl donepezil

Name

6-O-desmethyl donepezil

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

556XXE4I5F

CAS number

Not Available

Weight

Average: 365.4654
Monoisotopic: 365.199093735

Chemical Formula

C₂₃H₂₇NO₃

InChI Key

DJRBBQJREIMIEU-UHFFFAOYSA-N

InChI

InChI=1S/C23H27NO3/c1-27-22-13-18-12-19(23(26)20(18)14-21(22)25)11-16-7-9-24(10-8-16)15-17-5-3-2-4-6-17/h2-6,13-14,16,19,25H,7-12,15H2,1H3

IUPAC Name

2-[(1-benzylpiperidin-4-yl)methyl]-6-hydroxy-5-methoxy-2,3-dihydro-1H-inden-1-one

SMILES

COC1=C(O)C=C2C(=O)C(CC3CCN(CC4=CC=CC=C4)CC3)CC2=C1

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-0076-6952000000-e93f09ccb8fb5ae4acc3
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-014i-0009000000-2eca61b8c600f514b203
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03di-0009000000-16760366f17897b65231
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-014i-0119000000-eb5c6e791fe462082f45
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03di-0009000000-c607862156e04b3b1936
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00kf-5059000000-804cf0b67bd2cb52178e
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-115c-0169000000-eeffd2c83b9db748b97c

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	213.9141192	predicted	DarkChem Lite v0.1.0
[M-H]-	213.7009414	predicted	DarkChem Lite v0.1.0
[M-H]-	191.57378	predicted	DeepCCS 1.0 (2019)
[M+H]+	214.0744192	predicted	DarkChem Lite v0.1.0
[M+H]+	214.4139414	predicted	DarkChem Lite v0.1.0
[M+H]+	193.93178	predicted	DeepCCS 1.0 (2019)
[M+Na]+	214.2104192	predicted	DarkChem Lite v0.1.0
[M+Na]+	214.0353414	predicted	DarkChem Lite v0.1.0
[M+Na]+	200.8748	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties