CID 44151347

102339-08-2

Structural Information

Molecular Formula
C34H40N2O4
SMILES
CC(C1(CCNCC1)C2=CC=CC=C2)OC(=O)C3=CC=C(C=C3)C(=O)OC(C)C4(CCNCC4)C5=CC=CC=C5
InChI
InChI=1S/C34H40N2O4/c1-25(33(17-21-35-22-18-33)29-9-5-3-6-10-29)39-31(37)27-13-15-28(16-14-27)32(38)40-26(2)34(19-23-36-24-20-34)30-11-7-4-8-12-30/h3-16,25-26,35-36H,17-24H2,1-2H3
InChIKey
ODYKTPBKLUFWNS-UHFFFAOYSA-N
Compound name
bis[1-(4-phenylpiperidin-4-yl)ethyl] benzene-1,4-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

540.2988 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 541.30608 233.9
[M+Na]+ 563.28802 229.9
[M-H]- 539.29152 240.0
[M+NH4]+ 558.33262 235.2
[M+K]+ 579.26196 224.7
[M+H-H2O]+ 523.29606 219.3
[M+HCOO]- 585.29700 237.6
[M+CH3COO]- 599.31265 234.9
[M+Na-2H]- 561.27347 229.2
[M]+ 540.29825 222.8
[M]- 540.29935 222.8
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.