Metabolite alpha-Hydroxymetoprolol

Name

alpha-Hydroxymetoprolol

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

C19D0413EL

CAS number

Not Available

Weight

Average: 283.3633
Monoisotopic: 283.178358293

Chemical Formula

C₁₅H₂₅NO₄

InChI Key

OFRYBPCSEMMZHR-UHFFFAOYSA-N

InChI

InChI=1S/C15H25NO4/c1-11(2)16-8-13(17)9-20-14-6-4-12(5-7-14)15(18)10-19-3/h4-7,11,13,15-18H,8-10H2,1-3H3

IUPAC Name

1-[4-(1-hydroxy-2-methoxyethyl)phenoxy]-3-[(propan-2-yl)amino]propan-2-ol

SMILES

COCC(O)C1=CC=C(OCC(O)CNC(C)C)C=C1

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-0g4j-9660000000-e1e9172ae97c378b1032
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-001i-0090000000-4a5db6065a0a96857e22
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001r-0890000000-3908275ba5c5875b4e9f
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-014i-2890000000-28028dfc796576da41e8
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0079-1900000000-dcb78f2bd60837de99d8
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0002-0900000000-6eed0d9d052d117aadf1
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00di-9840000000-44c6acab77189b57ffd3

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	181.8619776	predicted	DarkChem Lite v0.1.0
[M-H]-	167.7391	predicted	DeepCCS 1.0 (2019)
[M+H]+	181.3338776	predicted	DarkChem Lite v0.1.0
[M+H]+	170.0971	predicted	DeepCCS 1.0 (2019)
[M+Na]+	181.4524776	predicted	DarkChem Lite v0.1.0
[M+Na]+	176.19023	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties