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 215.6
[M+Na]+ 457.28255 215.0
[M-H]- 433.28605 222.7
[M+NH4]+ 452.32715 223.9
[M+K]+ 473.25649 198.4
[M+H-H2O]+ 417.29059 207.4
[M+HCOO]- 479.29153 223.6
[M+CH3COO]- 493.30718 213.9
[M+Na-2H]- 455.26800 216.8
[M]+ 434.29278 204.3
[M]- 434.29388 204.3
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.