CID 92535

4-benzyl albuterol

Structural Information

Molecular Formula

C₂₀H₂₇NO₃

SMILES

CC(C)(C)NCC(C1=CC(=C(C=C1)OCC2=CC=CC=C2)CO)O

InChI

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

InChIKey

ICDQPCBDGAHBGG-UHFFFAOYSA-N

Compound name

2-(tert-butylamino)-1-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]ethanol

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 49
Patents: 329.1991 Da
Monoisotopic Mass: 2.2
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	181.4
[M+Na]+	352.188318	185.3
[M-H]-	328.191824	184.8
[M+NH4]+	347.232923	193.6
[M+K]+	368.162258	181.3
[M+H-H2O]+	312.196360	173.6
[M+HCOO]-	374.197301	199.7
[M+CH3COO]-	388.212951	209.1
[M+Na-2H]-	350.173766	183.9
[M]+	329.19855142	182.0
[M]-	329.19964858	182.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe