CID 202311

10084-45-4

Structural Information

Molecular Formula
C34H48N2O4
SMILES
C[N+]1(CCCCC1)CCOC(=O)C2C(C(C2C3=CC=CC=C3)C(=O)OCC[N+]4(CCCCC4)C)C5=CC=CC=C5
InChI
InChI=1S/C34H48N2O4/c1-35(19-11-5-12-20-35)23-25-39-33(37)31-29(27-15-7-3-8-16-27)32(30(31)28-17-9-4-10-18-28)34(38)40-26-24-36(2)21-13-6-14-22-36/h3-4,7-10,15-18,29-32H,5-6,11-14,19-26H2,1-2H3/q+2
InChIKey
VLDHSKIYBNNQGX-UHFFFAOYSA-N
Compound name
bis[2-(1-methylpiperidin-1-ium-1-yl)ethyl] 2,4-diphenylcyclobutane-1,3-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

548.3614 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 549.36868 235.8
[M+Na]+ 571.35062 245.4
[M+NH4]+ 566.39522 241.9
[M+K]+ 587.32456 236.1
[M-H]- 547.35412 243.0
[M+Na-2H]- 569.33607 243.7
[M]+ 548.36085 238.9
[M]- 548.36195 238.9
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.