CID 3039180

42471-70-5

Structural Information

Molecular Formula
C23H29NO2
SMILES
COC1([C@@H]2CCC[C@H]1CN(C2)CCC3=CC=CC=C3)C4=CC(=CC=C4)O
InChI
InChI=1S/C23H29NO2/c1-26-23(19-9-6-12-22(25)15-19)20-10-5-11-21(23)17-24(16-20)14-13-18-7-3-2-4-8-18/h2-4,6-9,12,15,20-21,25H,5,10-11,13-14,16-17H2,1H3/t20-,21+,23?
InChIKey
UXFOUDJIDGKJDT-TYABSZSSSA-N
Compound name
3-[(1R,5S)-9-methoxy-3-(2-phenylethyl)-3-azabicyclo[3.3.1]nonan-9-yl]phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

351.21982 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.227096 188.4
[M+Na]+ 374.209038 192.0
[M-H]- 350.212544 193.0
[M+NH4]+ 369.253643 202.0
[M+K]+ 390.182978 186.0
[M+H-H2O]+ 334.217080 177.6
[M+HCOO]- 396.218021 200.6
[M+CH3COO]- 410.233671 196.0
[M+Na-2H]- 372.194486 191.2
[M]+ 351.21927142 184.0
[M]- 351.22036858 184.0
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

No patent data available for this compound.