CID 3065719

4-piperidinol, 1-(2-hydroxy-3-phenoxycyclohexyl)-4-phenyl-, (1-alpha,2-beta,3-alpha)-

Structural Information

Molecular Formula
C23H29NO3
SMILES
C1C[C@@H]([C@H]([C@@H](C1)OC2=CC=CC=C2)O)N3CCC(CC3)(C4=CC=CC=C4)O
InChI
InChI=1S/C23H29NO3/c25-22-20(12-7-13-21(22)27-19-10-5-2-6-11-19)24-16-14-23(26,15-17-24)18-8-3-1-4-9-18/h1-6,8-11,20-22,25-26H,7,12-17H2/t20-,21+,22+/m0/s1
InChIKey
WEORSIXKJFUJDW-BHDDXSALSA-N
Compound name
1-[(1S,2R,3R)-2-hydroxy-3-phenoxycyclohexyl]-4-phenylpiperidin-4-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

367.21475 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.22203 191.7
[M+Na]+ 390.20397 193.3
[M-H]- 366.20747 198.3
[M+NH4]+ 385.24857 201.7
[M+K]+ 406.17791 187.8
[M+H-H2O]+ 350.21201 180.4
[M+HCOO]- 412.21295 203.0
[M+CH3COO]- 426.22860 198.2
[M+Na-2H]- 388.18942 191.6
[M]+ 367.21420 182.3
[M]- 367.21530 182.3
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.