Metabolite Deisopropylmetoprolol

Name

Deisopropylmetoprolol

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

74027-60-4

Weight

Average: 225.288
Monoisotopic: 225.136493476

Chemical Formula

C₁₂H₁₉NO₃

InChI Key

XJWXVDJGNOHFLR-LLVKDONJSA-N

InChI

InChI=1S/C12H19NO3/c1-15-7-6-10-2-4-12(5-3-10)16-9-11(14)8-13/h2-5,11,14H,6-9,13H2,1H3/t11-/m1/s1

IUPAC Name

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

SMILES

COCCC1=CC=C(OC[C@H](O)CN)C=C1

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00di-5920000000-7c99115ce00f66a175d5
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-01b9-1920000000-275b6f7cd255d531d46e
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00di-4900000000-850139034236cb8f0674
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00xr-8900000000-dd387840d84481a402d3
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0abc-4900000000-7cc84028c33388ab24a2
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-01b9-0900000000-6b2efef6b4f97550767b

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	151.43822	predicted	DeepCCS 1.0 (2019)
[M+H]+	153.79622	predicted	DeepCCS 1.0 (2019)
[M+Na]+	159.88936	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties