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
1
Annotation Hits

0
References

26
Patents

329.1991 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.20638 181.4
[M+Na]+ 352.18832 185.3
[M-H]- 328.19182 184.8
[M+NH4]+ 347.23292 193.6
[M+K]+ 368.16226 181.3
[M+H-H2O]+ 312.19636 173.6
[M+HCOO]- 374.19730 199.7
[M+CH3COO]- 388.21295 209.1
[M+Na-2H]- 350.17377 183.9
[M]+ 329.19855 182.0
[M]- 329.19965 182.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe