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-[(1S,5R)-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]+ 352.22710 188.4
[M+Na]+ 374.20904 192.0
[M-H]- 350.21254 193.0
[M+NH4]+ 369.25364 202.0
[M+K]+ 390.18298 186.0
[M+H-H2O]+ 334.21708 177.6
[M+HCOO]- 396.21802 200.6
[M+CH3COO]- 410.23367 196.0
[M+Na-2H]- 372.19449 191.2
[M]+ 351.21927 184.0
[M]- 351.22037 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.