Metabolite 4-(4-tert-butylphenyl)-4-oxobutanal

Name

4-(4-tert-butylphenyl)-4-oxobutanal

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Z2QV6QD5VV

CAS number

Not Available

Weight

Average: 267.372
Monoisotopic: 267.1623143

Chemical Formula

C₁₈H₂₁NO

InChI Key

OQAOREVBRZVXDS-UHFFFAOYSA-N

InChI

InChI=1S/C18H21NO/c1-3-7-15(8-4-1)18(16-9-5-2-6-10-16)20-17-11-13-19-14-12-17/h1-10,17-19H,11-14H2

IUPAC Name

4-(diphenylmethoxy)piperidine

SMILES

C1CC(CCN1)OC(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-0970000000-323fef1a0916cb534f27
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-014i-0090000000-b1d1568c2125cddf2eb2
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0aor-0910000000-ebee2e5ea4561e10e9d3
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-014i-0910000000-36379846a6dbd6e29015
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-05mo-9500000000-51a79d1d89d81e469d21
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4i-5900000000-1ebba7b56c9ff1e8de46

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	174.638116	predicted	DarkChem Lite v0.1.0
[M-H]-	159.51094	predicted	DeepCCS 1.0 (2019)
[M+H]+	175.306516	predicted	DarkChem Lite v0.1.0
[M+H]+	161.86894	predicted	DeepCCS 1.0 (2019)
[M+Na]+	174.973416	predicted	DarkChem Lite v0.1.0
[M+Na]+	167.9621	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties