Metabolite (S)-N-Despropylpropafenone

Name

(S)-N-Despropylpropafenone

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

9M54HA5P1Q

CAS number

Not Available

Weight

Average: 299.37
Monoisotopic: 299.15214354

Chemical Formula

C₁₈H₂₁NO₃

InChI Key

HIGKMVIPYOFHBP-HNNXBMFYSA-N

InChI

InChI=1S/C18H21NO3/c19-12-15(20)13-22-18-9-5-4-8-16(18)17(21)11-10-14-6-2-1-3-7-14/h1-9,15,20H,10-13,19H2/t15-/m0/s1

IUPAC Name

1-{2-[(2S)-3-amino-2-hydroxypropoxy]phenyl}-3-phenylpropan-1-one

SMILES

[H]NC([H])([H])[C@]([H])(O[H])C([H])([H])OC1=C(C([H])=C([H])C([H])=C1[H])C(=O)C([H])([H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H]

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-05ir-5962000000-348a244baadd8f39a3d5
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00mk-0290000000-8aa669e036ea3ceaa9e5
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4i-9100000000-60b6e73ad7a4f9aa3c16
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0ab9-2940000000-9020d56508dafc245993
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4i-6900000000-c04083a83e1c3a5d1ea8
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0002-0910000000-8b5515e22deadbba3d39

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	170.43178	predicted	DeepCCS 1.0 (2019)
[M+H]+	172.69551	predicted	DeepCCS 1.0 (2019)
[M+Na]+	178.60805	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties