CID 9906198

119193-09-8

Structural Information

Molecular Formula
C22H35NO2
SMILES
C[C@H]1CN(CC[C@@]1(C)C2=CC(=CC=C2)O)CC[C@@H](C3CCCCC3)O
InChI
InChI=1S/C22H35NO2/c1-17-16-23(13-11-21(25)18-7-4-3-5-8-18)14-12-22(17,2)19-9-6-10-20(24)15-19/h6,9-10,15,17-18,21,24-25H,3-5,7-8,11-14,16H2,1-2H3/t17-,21-,22+/m0/s1
InChIKey
LVVHEFJXPXAUDD-BULFRSBZSA-N
Compound name
3-[(3R,4R)-1-[(3S)-3-cyclohexyl-3-hydroxypropyl]-3,4-dimethylpiperidin-4-yl]phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

24
References

40
Patents

345.26678 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.274056 189.5
[M+Na]+ 368.255998 190.2
[M-H]- 344.259504 192.9
[M+NH4]+ 363.300603 201.3
[M+K]+ 384.229938 185.3
[M+H-H2O]+ 328.264040 180.3
[M+HCOO]- 390.264981 198.8
[M+CH3COO]- 404.280631 209.6
[M+Na-2H]- 366.241446 186.6
[M]+ 345.26623142 180.6
[M]- 345.26732858 180.6
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