Metabolite 4-hydroxy-alprenolol

Name

4-hydroxy-alprenolol

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 265.348
Monoisotopic: 265.167793607

Chemical Formula

C₁₅H₂₃NO₃

InChI Key

HNXRWPIZRBNFDD-UHFFFAOYSA-N

InChI

InChI=1S/C15H23NO3/c1-4-5-12-8-13(17)6-7-15(12)19-10-14(18)9-16-11(2)3/h4,6-8,11,14,16-18H,1,5,9-10H2,2-3H3

IUPAC Name

4-{2-hydroxy-3-[(propan-2-yl)amino]propoxy}-3-(prop-2-en-1-yl)phenol

SMILES

CC(C)NCC(O)COC1=CC=C(O)C=C1CC=C

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-0uk9-9620000000-d14d23d1e5df360da99e
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-01b9-0590000000-472a66456f7829519cdd
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0002-0900000000-911b191b93a86c36dd88
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001j-0900000000-8c05a1a1bd6c0b4db4e7
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00xs-9320000000-e871cb60c05660522f39
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-066r-5920000000-079b4c3a30bfb4a7af3e
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0ab9-9800000000-b010d563ca2c3a0f7dc5

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	180.097651	predicted	DarkChem Lite v0.1.0
[M-H]-	159.96584	predicted	DeepCCS 1.0 (2019)
[M+H]+	178.375351	predicted	DarkChem Lite v0.1.0
[M+H]+	162.32384	predicted	DeepCCS 1.0 (2019)
[M+Na]+	177.852551	predicted	DarkChem Lite v0.1.0
[M+Na]+	168.47893	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties