CID 3048359

Alpha-2'-hydroxy-5,9-dimethyl-2(n)-(2-(benzoyl)ethyl)-6,7-benzomorphan

Structural Information

Molecular Formula
C23H27NO2
SMILES
C[C@H]1[C@@H]2CC3=C([C@@]1(CCN2CCC(=O)C4=CC=CC=C4)C)C=C(C=C3)O
InChI
InChI=1S/C23H27NO2/c1-16-21-14-18-8-9-19(25)15-20(18)23(16,2)11-13-24(21)12-10-22(26)17-6-4-3-5-7-17/h3-9,15-16,21,25H,10-14H2,1-2H3/t16-,21-,23+/m0/s1
InChIKey
CGZUGJGJUVSIIS-JFJYTDJESA-N
Compound name
3-[(1R,9S,13R)-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-1-phenylpropan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

349.2042 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.21148 187.3
[M+Na]+ 372.19342 192.7
[M-H]- 348.19692 190.3
[M+NH4]+ 367.23802 202.5
[M+K]+ 388.16736 186.5
[M+H-H2O]+ 332.20146 177.7
[M+HCOO]- 394.20240 198.4
[M+CH3COO]- 408.21805 195.4
[M+Na-2H]- 370.17887 189.9
[M]+ 349.20365 184.8
[M]- 349.20475 184.8
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

No patent data available for this compound.