CID 91122

N-benzyl albuterol

Structural Information

Molecular Formula

C₂₀H₂₇NO₃

SMILES

CC(C)(C)N(CC1=CC=CC=C1)CC(C2=CC(=C(C=C2)O)CO)O

InChI

InChI=1S/C20H27NO3/c1-20(2,3)21(12-15-7-5-4-6-8-15)13-19(24)16-9-10-18(23)17(11-16)14-22/h4-11,19,22-24H,12-14H2,1-3H3

InChIKey

NZBXAYHLQSMNQS-UHFFFAOYSA-N

Compound name

4-[2-[benzyl(tert-butyl)amino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 14
Patents: 329.1991 Da
Monoisotopic Mass: 2.9
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]+	330.206376	181.1
[M+Na]+	352.188318	184.8
[M-H]-	328.191824	184.7
[M+NH4]+	347.232923	193.3
[M+K]+	368.162258	181.4
[M+H-H2O]+	312.196360	173.5
[M+HCOO]-	374.197301	198.5
[M+CH3COO]-	388.212951	210.0
[M+Na-2H]-	350.173766	182.5
[M]+	329.19855142	181.1
[M]-	329.19964858	181.1

Literature stripe

literature stripe

Patent stripe

patents stripe