CID 37464

Penbutolol

Structural Information

Molecular Formula
C18H29NO2
SMILES
CC(C)(C)NC[C@@H](COC1=CC=CC=C1C2CCCC2)O
InChI
InChI=1S/C18H29NO2/c1-18(2,3)19-12-15(20)13-21-17-11-7-6-10-16(17)14-8-4-5-9-14/h6-7,10-11,14-15,19-20H,4-5,8-9,12-13H2,1-3H3/t15-/m0/s1
InChIKey
KQXKVJAGOJTNJS-HNNXBMFYSA-N
Compound name
(2S)-1-(tert-butylamino)-3-(2-cyclopentylphenoxy)propan-2-ol
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

211
References

19905
Patents

291.21982 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.227096 173.5
[M+Na]+ 314.209038 175.9
[M-H]- 290.212544 177.7
[M+NH4]+ 309.253643 189.6
[M+K]+ 330.182978 172.8
[M+H-H2O]+ 274.217080 166.6
[M+HCOO]- 336.218021 191.8
[M+CH3COO]- 350.233671 202.7
[M+Na-2H]- 312.194486 174.0
[M]+ 291.21927142 171.4
[M]- 291.22036858 171.4
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