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]+ 350.211476 187.4
[M+Na]+ 372.193418 191.1
[M-H]- 348.196924 192.5
[M+NH4]+ 367.238023 202.8
[M+K]+ 388.167358 184.9
[M+H-H2O]+ 332.201460 178.0
[M+HCOO]- 394.202401 201.3
[M+CH3COO]- 408.218051 195.6
[M+Na-2H]- 370.178866 188.0
[M]+ 349.20365142 183.8
[M]- 349.20474858 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