CID 3869

Labetalol

Structural Information

Molecular Formula

C₁₉H₂₄N₂O₃

SMILES

CC(CCC1=CC=CC=C1)NCC(C2=CC(=C(C=C2)O)C(=O)N)O

InChI

InChI=1S/C19H24N2O3/c1-13(7-8-14-5-3-2-4-6-14)21-12-18(23)15-9-10-17(22)16(11-15)19(20)24/h2-6,9-11,13,18,21-23H,7-8,12H2,1H3,(H2,20,24)

InChIKey

SGUAFYQXFOLMHL-UHFFFAOYSA-N

Compound name

2-hydroxy-5-[1-hydroxy-2-(4-phenylbutan-2-ylamino)ethyl]benzamide

Related CIDs

2D Structure

compound 2d structure

9
Annotation Hits: 2355
References: 36897
Patents: 328.17868 Da
Monoisotopic Mass: 3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	329.18596	180.0
[M+Na]+	351.16790	182.7
[M-H]-	327.17140	182.8
[M+NH4]+	346.21250	191.1
[M+K]+	367.14184	178.6
[M+H-H2O]+	311.17594	171.6
[M+HCOO]-	373.17688	198.8
[M+CH3COO]-	387.19253	212.3
[M+Na-2H]-	349.15335	179.1
[M]+	328.17813	177.1
[M]-	328.17923	177.1

Literature stripe

literature stripe

Patent stripe

patents stripe