PubChemLite - Piperidinium, (4,4'-biphenylenebis(2-oxoethylene))bis(1-methyl-4-oxo-, dibromide (C28H34N2O4)

Structural Information

Molecular Formula

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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	463.25914	218.6
[M+Na]+	485.24108	220.0
[M-H]-	461.24458	226.6
[M+NH4]+	480.28568	226.0
[M+K]+	501.21502	203.7
[M+H-H2O]+	445.24912	210.9
[M+HCOO]-	507.25006	227.2
[M+CH3COO]-	521.26571	218.1
[M+Na-2H]-	483.22653	219.5
[M]+	462.25131	209.5
[M]-	462.25241	209.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

463.25914

218.6

[M+Na]+

485.24108

220.0

[M-H]-

461.24458

226.6

[M+NH4]+

480.28568

226.0

[M+K]+

501.21502

203.7

[M+H-H2O]+

445.24912

210.9

[M+HCOO]-

507.25006

227.2

[M+CH3COO]-

521.26571

218.1

[M+Na-2H]-

483.22653

219.5

[M]+

462.25131

209.5

[M]-

462.25241

209.5

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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