Metabolite carboxybupranolol, 4-chloro-3-[3-(1,1-dimethylethylamino)-2-hydroxy-propyloxy]benzoic acid

Name

carboxybupranolol, 4-chloro-3-[3-(1,1-dimethylethylamino)-2-hydroxy-propyloxy]benzoic acid

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 301.766
Monoisotopic: 301.10808584

Chemical Formula

C₁₄H₂₀ClNO₄

InChI Key

IZPPAHZRVDTEHO-UHFFFAOYSA-N

InChI

InChI=1S/C14H20ClNO4/c1-2-3-6-16-8-11(17)9-20-13-7-10(14(18)19)4-5-12(13)15/h4-5,7,11,16-17H,2-3,6,8-9H2,1H3,(H,18,19)

IUPAC Name

3-[3-(butylamino)-2-hydroxypropoxy]-4-chlorobenzoic acid

SMILES

CCCCNCC(O)COC1=C(Cl)C=CC(=C1)C(O)=O

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-0089-9630000000-5acd659769505b50a353
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-001i-0091000000-106c5799d916fb4c2e72
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0pk9-1942000000-007611ec5b3188423e51
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0gx0-6941000000-3e4159bf0d1a8fa9f688
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-0900000000-3f57060f71a6a21acfd0
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0w9c-4940000000-8368889d6a7dcd4d9ac4
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0f89-7900000000-93f77d680e81990bc179

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	172.2961652	predicted	DarkChem Lite v0.1.0
[M-H]-	166.68245	predicted	DeepCCS 1.0 (2019)
[M+H]+	172.5553652	predicted	DarkChem Lite v0.1.0
[M+H]+	169.04047	predicted	DeepCCS 1.0 (2019)
[M+Na]+	172.4658652	predicted	DarkChem Lite v0.1.0
[M+Na]+	175.13371	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties