Metabolite Monohydroxyperhexiline

Name

Monohydroxyperhexiline

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 293.4873
Monoisotopic: 293.271864747

Chemical Formula

C₁₉H₃₅NO

InChI Key

DZFRYNPJLZCKSC-UHFFFAOYSA-N

InChI

InChI=1S/C19H35NO/c21-18-11-9-16(10-12-18)19(15-6-2-1-3-7-15)14-17-8-4-5-13-20-17/h15-21H,1-14H2

IUPAC Name

4-[1-cyclohexyl-2-(piperidin-2-yl)ethyl]cyclohexan-1-ol

SMILES

OC1CCC(CC1)C(CC1CCCCN1)C1CCCCC1

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-001i-8190000000-6dcddf40110dfda530f6
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-004i-0090000000-7e12355628d714ca4142
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-0090000000-fd6c74c08a0a6b9a8896
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0006-2190000000-a23e79e2638fca4a66e6
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-0090000000-287b45cde50c78ce62ca
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03e9-9530000000-fce196671c7aabdbaee0
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-3890000000-5a96887e2b0a2fe6a55c

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	187.1037792	predicted	DarkChem Lite v0.1.0
[M-H]-	169.5157	predicted	DeepCCS 1.0 (2019)
[M+H]+	187.2573792	predicted	DarkChem Lite v0.1.0
[M+H]+	171.8737	predicted	DeepCCS 1.0 (2019)
[M+Na]+	186.8453792	predicted	DarkChem Lite v0.1.0
[M+Na]+	177.96686	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties