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]+ 435.300606 215.6
[M+Na]+ 457.282548 215.0
[M-H]- 433.286054 222.7
[M+NH4]+ 452.327153 223.9
[M+K]+ 473.256488 198.4
[M+H-H2O]+ 417.290590 207.4
[M+HCOO]- 479.291531 223.6
[M+CH3COO]- 493.307181 213.9
[M+Na-2H]- 455.267996 216.8
[M]+ 434.29278142 204.3
[M]- 434.29387858 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.