Metabolite 5-hydroxypropafenone

Name

5-hydroxypropafenone

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

7AC8BF38NP

CAS number

Not Available

Weight

Average: 357.4434
Monoisotopic: 357.194008357

Chemical Formula

C₂₁H₂₇NO₄

InChI Key

LUTWDNUXHDYZRA-UHFFFAOYSA-N

InChI

InChI=1S/C21H27NO4/c1-2-12-22-14-18(24)15-26-21-11-9-17(23)13-19(21)20(25)10-8-16-6-4-3-5-7-16/h3-7,9,11,13,18,22-24H,2,8,10,12,14-15H2,1H3

IUPAC Name

1-{5-hydroxy-2-[2-hydroxy-3-(propylamino)propoxy]phenyl}-3-phenylpropan-1-one

SMILES

CCCNCC(O)COC1=C(C=C(O)C=C1)C(=O)CCC1=CC=CC=C1

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-000f-9651000000-55d4f7328adc0917f872
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4i-3319000000-5bbfba67d319cd295c43
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4r-3964000000-09df5c5c80e640823267
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00r5-9301000000-1b967fe83de2320af743
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-052f-9340000000-6aff0a0bc45edae80409
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4m-9821000000-1d73c9d2d2ed6fb090cd
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-116u-9771000000-75f6dddd67a7604127a4

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	209.1176712	predicted	DarkChem Lite v0.1.0
[M-H]-	184.31642	predicted	DeepCCS 1.0 (2019)
[M+H]+	209.7167712	predicted	DarkChem Lite v0.1.0
[M+H]+	186.67442	predicted	DeepCCS 1.0 (2019)
[M+Na]+	209.4352712	predicted	DarkChem Lite v0.1.0
[M+Na]+	194.35683	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties