Metabolite MDL 4829 (Azacyclonol)

Name

MDL 4829 (Azacyclonol)

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

2MMR990PEM

CAS number

Not Available

Weight

Average: 267.372
Monoisotopic: 267.1623143

Chemical Formula

C₁₈H₂₁NO

InChI Key

ZMISODWVFHHWNR-UHFFFAOYSA-N

InChI

InChI=1S/C18H21NO/c20-18(15-7-3-1-4-8-15,16-9-5-2-6-10-16)17-11-13-19-14-12-17/h1-10,17,19-20H,11-14H2

IUPAC Name

diphenyl(piperidin-4-yl)methanol

SMILES

OC(C1CCNCC1)(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	splash10-0udi-0090000000-9e208e6223ae4d8acf98
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-014i-0290000000-c93ecb2643c7efc87612
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-014i-1690000000-f8d70a92f9077d9299a2
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0udi-0090000000-ab73805cb84bf7da1a69
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-05fr-3930000000-3f3753566adab79c9ba8
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4i-0900000000-b815964a10a09a59c709

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	174.310916	predicted	DarkChem Lite v0.1.0
[M-H]-	160.68819	predicted	DeepCCS 1.0 (2019)
[M+H]+	174.435616	predicted	DarkChem Lite v0.1.0
[M+H]+	163.04619	predicted	DeepCCS 1.0 (2019)
[M+Na]+	174.067916	predicted	DarkChem Lite v0.1.0
[M+Na]+	169.13933	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties