CID 3048047

Piperidinium, (4,4'-biphenylenebis(2-oxoethylene))bis(1-methyl-4-oxo-, dibromide

Structural Information

Molecular Formula
C28H34N2O4
SMILES
C[N+]1(CCC(=O)CC1)C(=O)CC2=CC=C(C=C2)C3=CC=C(C=C3)CC(=O)[N+]4(CCC(=O)CC4)C
InChI
InChI=1S/C28H34N2O4/c1-29(15-11-25(31)12-16-29)27(33)19-21-3-7-23(8-4-21)24-9-5-22(6-10-24)20-28(34)30(2)17-13-26(32)14-18-30/h3-10H,11-20H2,1-2H3/q+2
InChIKey
QPFCDGKALKZLDS-UHFFFAOYSA-N
Compound name
1-methyl-1-[2-[4-[4-[2-(1-methyl-4-oxopiperidin-1-ium-1-yl)-2-oxoethyl]phenyl]phenyl]acetyl]piperidin-1-ium-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

462.25186 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 463.25914 211.7
[M+Na]+ 485.24108 227.8
[M+NH4]+ 480.28568 222.0
[M+K]+ 501.21502 217.4
[M-H]- 461.24458 220.6
[M+Na-2H]- 483.22653 223.1
[M]+ 462.25131 217.4
[M]- 462.25241 217.4
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.