CID 3045762

1-butanone, 4-(1-(3-hydroxyphenyl)-6-azabicyclo(3.2.1)oct-6-yl)-1-phenyl-, hydrochloride, (+-)-

Structural Information

Molecular Formula
C23H27NO2
SMILES
C1CC2CC(C1)(CN2CCCC(=O)C3=CC=CC=C3)C4=CC(=CC=C4)O
InChI
InChI=1S/C23H27NO2/c25-21-11-4-9-19(15-21)23-13-5-10-20(16-23)24(17-23)14-6-12-22(26)18-7-2-1-3-8-18/h1-4,7-9,11,15,20,25H,5-6,10,12-14,16-17H2
InChIKey
SWECCUSESSBCMB-UHFFFAOYSA-N
Compound name
4-[1-(3-hydroxyphenyl)-6-azabicyclo[3.2.1]octan-6-yl]-1-phenylbutan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

349.2042 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.21148 187.4
[M+Na]+ 372.19342 191.1
[M-H]- 348.19692 192.5
[M+NH4]+ 367.23802 202.8
[M+K]+ 388.16736 184.9
[M+H-H2O]+ 332.20146 178.0
[M+HCOO]- 394.20240 201.3
[M+CH3COO]- 408.21805 195.6
[M+Na-2H]- 370.17887 188.0
[M]+ 349.20365 183.8
[M]- 349.20475 183.8
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