Metabolite Labetalol Hydroxylated Metabolite (IV)

Name

Labetalol Hydroxylated Metabolite (IV)

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

OWDODYNOSWQAGH-UHFFFAOYSA-N

InChI

InChI=1S/C19H24N2O4/c1-12(2-3-13-4-7-15(22)8-5-13)21-11-18(24)14-6-9-17(23)16(10-14)19(20)25/h4-10,12,18,21-24H,2-3,11H2,1H3,(H2,20,25)

IUPAC Name

2-hydroxy-5-(1-hydroxy-2-{[4-(4-hydroxyphenyl)butan-2-yl]amino}ethyl)benzamide

SMILES

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

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-004j-0429000000-c0e1b1cce2e77752396e
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-0329000000-66e8d38ae8d7cda31f23
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4i-1896000000-56ff9a4a0646457a923c
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0adl-2975000000-a1fdff4fcd05114a7ec8
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0pb9-1932000000-28c2b2f4e0ad0d32ecab
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00r6-4942000000-10e8c6eddbbe278e10fe

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	184.98332	predicted	DeepCCS 1.0 (2019)
[M+H]+	187.64366	predicted	DeepCCS 1.0 (2019)
[M+Na]+	196.06406	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties