CID 6604887

169274-78-6

Structural Information

Molecular Formula
C22H29NO2
SMILES
C[C@@H](CN1CCC(CC1)CC2=CC=CC=C2)[C@H](C3=CC=C(C=C3)O)O
InChI
InChI=1S/C22H29NO2/c1-17(22(25)20-7-9-21(24)10-8-20)16-23-13-11-19(12-14-23)15-18-5-3-2-4-6-18/h2-10,17,19,22,24-25H,11-16H2,1H3/t17-,22+/m0/s1
InChIKey
WVZSEUPGUDIELE-HTAPYJJXSA-N
Compound name
4-[(1R,2S)-3-(4-benzylpiperidin-1-yl)-1-hydroxy-2-methylpropyl]phenol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

245
References

219
Patents

339.21982 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.22710 186.3
[M+Na]+ 362.20904 198.6
[M+NH4]+ 357.25364 193.8
[M+K]+ 378.18298 191.0
[M-H]- 338.21254 191.3
[M+Na-2H]- 360.19449 193.7
[M]+ 339.21927 189.4
[M]- 339.22037 189.4
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

patents stripe