CID 55464

Quinacainol

Structural Information

Molecular Formula
C21H30N2O
SMILES
CC(C)(C)C1=NC2=CC=CC=C2C(=C1)C(CCC3CCNCC3)O
InChI
InChI=1S/C21H30N2O/c1-21(2,3)20-14-17(16-6-4-5-7-18(16)23-20)19(24)9-8-15-10-12-22-13-11-15/h4-7,14-15,19,22,24H,8-13H2,1-3H3
InChIKey
OPNPUTUBENWDBA-UHFFFAOYSA-N
Compound name
1-(2-tert-butylquinolin-4-yl)-3-piperidin-4-ylpropan-1-ol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

8
References

106
Patents

326.2358 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.24308 183.7
[M+Na]+ 349.22502 195.5
[M+NH4]+ 344.26962 191.1
[M+K]+ 365.19896 188.2
[M-H]- 325.22852 186.3
[M+Na-2H]- 347.21047 189.0
[M]+ 326.23525 186.1
[M]- 326.23635 186.1
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