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]+ 424.248246 206.2
[M+Na]+ 446.230188 207.1
[M-H]- 422.233694 215.0
[M+NH4]+ 441.274793 214.9
[M+K]+ 462.204128 203.4
[M+H-H2O]+ 406.238230 193.6
[M+HCOO]- 468.239171 218.7
[M+CH3COO]- 482.254821 225.1
[M+Na-2H]- 444.215636 204.3
[M]+ 423.24042142 201.3
[M]- 423.24151858 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.