CID 3064350

4-piperidinol, 1-(1-phenyl-1-cyclohexyl)-, 3,4-dimethoxybenzoate, hydrochloride

Structural Information

Molecular Formula
C26H33NO4
SMILES
COC1=C(C=C(C=C1)C(=O)OC2CCN(CC2)C3(CCCCC3)C4=CC=CC=C4)OC
InChI
InChI=1S/C26H33NO4/c1-29-23-12-11-20(19-24(23)30-2)25(28)31-22-13-17-27(18-14-22)26(15-7-4-8-16-26)21-9-5-3-6-10-21/h3,5-6,9-12,19,22H,4,7-8,13-18H2,1-2H3
InChIKey
MVLXWNPCBKGVKN-UHFFFAOYSA-N
Compound name
[1-(1-phenylcyclohexyl)piperidin-4-yl] 3,4-dimethoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

423.24097 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 424.24825 206.2
[M+Na]+ 446.23019 207.1
[M-H]- 422.23369 215.0
[M+NH4]+ 441.27479 214.9
[M+K]+ 462.20413 203.4
[M+H-H2O]+ 406.23823 193.6
[M+HCOO]- 468.23917 218.7
[M+CH3COO]- 482.25482 225.1
[M+Na-2H]- 444.21564 204.3
[M]+ 423.24042 201.3
[M]- 423.24152 201.3
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.