Metabolite 4'-hydroxybenztropine

Name

4'-hydroxybenztropine

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 323.436
Monoisotopic: 323.188529049

Chemical Formula

C₂₁H₂₅NO₂

InChI Key

ZNNBOFFIJKPZKC-KXTWHKPSSA-N

InChI

InChI=1S/C21H25NO2/c1-22-18-12-13-19(22)15-21(23,14-18)24-20(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18-20,23H,12-15H2,1H3/t18-,19+,21+

IUPAC Name

(1R,3R,5S)-3-(diphenylmethoxy)-8-methyl-8-azabicyclo[3.2.1]octan-3-ol

SMILES

[H][C@]12CC[C@]([H])(C[C@@](O)(C1)OC(C1=CC=CC=C1)C1=CC=CC=C1)N2C

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00di-0109000000-e1d83854cf49a100cd25
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00di-0309000000-f04f8bac891a9abe23f7
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00e9-0907000000-a06f92af998b370e54eb
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00di-0908000000-c852378b629006c2a8dc
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0006-9201000000-6f622cbf86a756b8cae5
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00ec-1901000000-c4db36031f508fdd0f5a

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	172.80994	predicted	DeepCCS 1.0 (2019)
[M+H]+	175.2055	predicted	DeepCCS 1.0 (2019)
[M+Na]+	181.63103	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties