Metabolite 4'-hydroxypropanolol

Name

4'-hydroxypropanolol

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

2449QP4SVP

CAS number

Not Available

Weight

Average: 275.3428
Monoisotopic: 275.152143543

Chemical Formula

C₁₆H₂₁NO₃

InChI Key

CWEPACWBWIOYID-UHFFFAOYSA-N

InChI

InChI=1S/C16H21NO3/c1-11(2)17-9-12(18)10-20-16-8-7-15(19)13-5-3-4-6-14(13)16/h3-8,11-12,17-19H,9-10H2,1-2H3

IUPAC Name

4-{2-hydroxy-3-[(propan-2-yl)amino]propoxy}naphthalen-1-ol

SMILES

CC(C)NCC(O)COC1=CC=C(O)C2=CC=CC=C12

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-0759-9610000000-a9018aef243706ee9894
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-004i-0090000000-1f8d9a57922eebeedf4c
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0ab9-5940000000-317276fef3375c8f0e54
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-052f-4900000000-31f38964290e2d9239b8
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-006t-9000000000-a5f83ee46d0036f598e7
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-052f-9500000000-0f1516e8306f259e505d
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4i-3900000000-dd99e754f0f09a1ee483

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	175.9441041	predicted	DarkChem Lite v0.1.0
[M-H]-	162.19588	predicted	DeepCCS 1.0 (2019)
[M+H]+	175.3131041	predicted	DarkChem Lite v0.1.0
[M+H]+	164.55388	predicted	DeepCCS 1.0 (2019)
[M+Na]+	175.3109041	predicted	DarkChem Lite v0.1.0
[M+Na]+	170.64702	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties