Metabolite O-Demethylmetoprolol

Name

O-Demethylmetoprolol

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

6A1LL8OI12

CAS number

Not Available

Weight

Average: 253.342
Monoisotopic: 253.167793605

Chemical Formula

C₁₄H₂₃NO₃

InChI Key

CUKXSBOAIJILRY-CYBMUJFWSA-N

InChI

InChI=1S/C14H23NO3/c1-11(2)15-9-13(17)10-18-14-5-3-12(4-6-14)7-8-16/h3-6,11,13,15-17H,7-10H2,1-2H3/t13-/m1/s1

IUPAC Name

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

SMILES

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

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0f79-0290000000-8758cfd9659385f4a652
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-014i-0910000000-0eeaeae52aaad3dbde7e
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-01ba-8920000000-0eb43cc9cab7293352fc
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-014i-1900000000-e4ef589867e9254ce6f2
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0zml-9710000000-f864684b30e5eaa1e689
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-014i-1900000000-94102311583b5bd4a1b0

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	161.09384	predicted	DeepCCS 1.0 (2019)
[M+H]+	162.98924	predicted	DeepCCS 1.0 (2019)
[M+Na]+	168.72386	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties