Metabolite M1 (Atenolol)

Name

M1 (Atenolol)

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

6L3CP2R5C5

CAS number

Not Available

Weight

Average: 282.34
Monoisotopic: 282.157957196

Chemical Formula

C₁₄H₂₂N₂O₄

InChI Key

GSZUNNBDULASMA-UHFFFAOYSA-N

InChI

InChI=1S/C14H22N2O4/c1-9(2)16-7-11(17)8-20-12-5-3-10(4-6-12)13(18)14(15)19/h3-6,9,11,13,16-18H,7-8H2,1-2H3,(H2,15,19)

IUPAC Name

2-hydroxy-2-(4-{2-hydroxy-3-[(propan-2-yl)amino]propoxy}phenyl)acetamide

SMILES

CC(C)NCC(O)COC1=CC=C(C=C1)C(O)C(N)=O

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-014i-0090000000-599d2ca3cda8134aee15
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00di-0940000000-69a55880e295782efe82
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00r2-4390000000-61b50f5bd9c26af7645b
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-006x-7900000000-a10d14ec0b9280d14653
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-006x-8900000000-2b1d6b2637aab2d319c8
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4l-9500000000-a523c448e74bebf77e51

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	165.25143	predicted	DeepCCS 1.0 (2019)
[M+H]+	167.60942	predicted	DeepCCS 1.0 (2019)
[M+Na]+	174.4933	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties