Metabolite Labetalol Theoretical Metabolite (IX)

Name

Labetalol Theoretical Metabolite (IX)

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 324.38
Monoisotopic: 324.147392512

Chemical Formula

C₁₉H₂₀N₂O₃

InChI Key

WWBWOGFNTXCMAD-UHFFFAOYSA-N

InChI

InChI=1S/C19H20N2O3/c1-12(7-8-13-5-3-2-4-6-13)21-10-9-14-11-15(22)18(23)16(17(14)21)19(20)24/h2-6,9-12,22-23H,7-8H2,1H3,(H2,20,24)

IUPAC Name

5,6-dihydroxy-1-(4-phenylbutan-2-yl)-1H-indole-7-carboxamide

SMILES

CC(CCC1=CC=CC=C1)N1C=CC2=C1C(C(N)=O)=C(O)C(O)=C2

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a6r-1209000000-c81a3fcf3926a1b117d6
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0ab9-0339000000-99ce13a584937b04e0ec
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a59-2549000000-2161b69dbf92f2b2ba00
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-7796000000-ae913dd9efad55d0124f
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0006-8893000000-32a02cbf199ea910928a
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-3961000000-db046e281992deb1c651

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	173.96364	predicted	DeepCCS 1.0 (2019)
[M+H]+	176.32164	predicted	DeepCCS 1.0 (2019)
[M+Na]+	183.76683	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties