CID 214308

28060-43-7

Structural Information

Molecular Formula
C27H36N2O2
SMILES
CC1CC(C(CN1C)(C)CN2CCCCC2)(C3=CC=CC=C3)OC(=O)C4=CC=CC=C4
InChI
InChI=1S/C27H36N2O2/c1-22-19-27(24-15-9-5-10-16-24,31-25(30)23-13-7-4-8-14-23)26(2,20-28(22)3)21-29-17-11-6-12-18-29/h4-5,7-10,13-16,22H,6,11-12,17-21H2,1-3H3
InChIKey
QEILLUCIPRAYHH-UHFFFAOYSA-N
Compound name
[1,2,5-trimethyl-4-phenyl-5-(piperidin-1-ylmethyl)piperidin-4-yl] benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

420.27768 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.28496 208.4
[M+Na]+ 443.26690 210.3
[M-H]- 419.27040 215.9
[M+NH4]+ 438.31150 218.1
[M+K]+ 459.24084 205.1
[M+H-H2O]+ 403.27494 195.0
[M+HCOO]- 465.27588 219.0
[M+CH3COO]- 479.29153 214.3
[M+Na-2H]- 441.25235 206.7
[M]+ 420.27713 201.9
[M]- 420.27823 201.9
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.