Metabolite Labetalol 3-hydroxylated Metabolite (VI)

Name

Labetalol 3-hydroxylated Metabolite (VI)

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 344.411
Monoisotopic: 344.173607261

Chemical Formula

C₁₉H₂₄N₂O₄

InChI Key

VGVHJWOUAFEHHA-UHFFFAOYSA-N

InChI

InChI=1S/C19H24N2O4/c1-12(7-8-13-5-3-2-4-6-13)21-11-17(23)14-9-15(19(20)25)18(24)16(22)10-14/h2-6,9-10,12,17,21-24H,7-8,11H2,1H3,(H2,20,25)

IUPAC Name

2,3-dihydroxy-5-{1-hydroxy-2-[(4-phenylbutan-2-yl)amino]ethyl}benzamide

SMILES

CC(CCC1=CC=CC=C1)NCC(O)C1=CC(C(N)=O)=C(O)C(O)=C1

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0201-0119000000-c3b8d1c56dfb59e72215
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-0129000000-0625a8e942065e73af8d
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0bvi-2936000000-2f8c38479fca6b2b251d
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00du-5791000000-702b3130c1438e04ab39
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0006-7942000000-c0320a1b03cdc53879f7
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000x-7591000000-40d97e49f41e6fe47727

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	184.10233	predicted	DeepCCS 1.0 (2019)
[M+H]+	186.65263	predicted	DeepCCS 1.0 (2019)
[M+Na]+	195.11398	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties