CID 3048043

(4,4'-biphenylylenebis(2-oxoethylene))bis(1-methylpiperidinium) diiodide

Structural Information

Molecular Formula
C28H38N2O2
SMILES
C[N+]1(CCCCC1)C(=O)CC2=CC=C(C=C2)C3=CC=C(C=C3)CC(=O)[N+]4(CCCCC4)C
InChI
InChI=1S/C28H38N2O2/c1-29(17-5-3-6-18-29)27(31)21-23-9-13-25(14-10-23)26-15-11-24(12-16-26)22-28(32)30(2)19-7-4-8-20-30/h9-16H,3-8,17-22H2,1-2H3/q+2
InChIKey
PPKSQQHROAKCQI-UHFFFAOYSA-N
Compound name
1-(1-methylpiperidin-1-ium-1-yl)-2-[4-[4-[2-(1-methylpiperidin-1-ium-1-yl)-2-oxoethyl]phenyl]phenyl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

434.29333 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.30061 209.3
[M+Na]+ 457.28255 225.5
[M+NH4]+ 452.32715 221.3
[M+K]+ 473.25649 213.7
[M-H]- 433.28605 219.4
[M+Na-2H]- 455.26800 221.8
[M]+ 434.29278 215.5
[M]- 434.29388 215.5
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.