Metabolite N-Acetyl-N-desmethyldiphenhydramine

Name

N-Acetyl-N-desmethyldiphenhydramine

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 269.344
Monoisotopic: 269.141578856

Chemical Formula

C₁₇H₁₉NO₂

InChI Key

AWIPIKYVEVPPRS-UHFFFAOYSA-N

InChI

InChI=1S/C17H19NO2/c1-14(19)18-12-13-20-17(15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-11,17H,12-13H2,1H3,(H,18,19)

IUPAC Name

N-[2-(diphenylmethoxy)ethyl]acetamide

SMILES

CC(=O)NCCOC(C1=CC=CC=C1)C1=CC=CC=C1

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-014i-1910000000-bac4e84a361dbb6cbb73
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-014i-1900000000-2cd95cf176671090ef04
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0api-9850000000-9c80f1ba01470ed482e0
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00kf-9500000000-17128ce0f2a2fc963f62
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-066r-5900000000-a070b06af6a84d3d2f6c
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-052f-8900000000-bc9c47a0b44cfef95ab9

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	158.83156	predicted	DeepCCS 1.0 (2019)
[M+H]+	161.18956	predicted	DeepCCS 1.0 (2019)
[M+Na]+	167.2827	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties