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
1
Annotation Hits

0
References

14
Patents

329.1991 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.20638 181.1
[M+Na]+ 352.18832 184.8
[M-H]- 328.19182 184.7
[M+NH4]+ 347.23292 193.3
[M+K]+ 368.16226 181.4
[M+H-H2O]+ 312.19636 173.5
[M+HCOO]- 374.19730 198.5
[M+CH3COO]- 388.21295 210.0
[M+Na-2H]- 350.17377 182.5
[M]+ 329.19855 181.1
[M]- 329.19965 181.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe