(4,4'-biphenylylenebis(2-oxoethylene))bis(4-hydroxy-1-methylpiperidinium) dibromide (C28H36N2O4)

Structural Information

Molecular Formula

SMILES

C1CN(CCC1CO)C(=O)CC2=CC=C(C=C2)C3=CC=C(C=C3)CC(=O)N4CCC(CC4)CO

InChI

InChI=1S/C28H36N2O4/c31-19-23-9-13-29(14-10-23)27(33)17-21-1-5-25(6-2-21)26-7-3-22(4-8-26)18-28(34)30-15-11-24(20-32)12-16-30/h1-8,23-24,31-32H,9-20H2

InChIKey

NUNIKYJGJHBZPK-UHFFFAOYSA-N

Compound name

1-[4-(hydroxymethyl)piperidin-1-yl]-2-[4-[4-[2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]phenyl]phenyl]ethanone

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]+	465.274796	216.2
[M+Na]+	487.256738	215.0
[M-H]-	463.260244	220.7
[M+NH4]+	482.301343	218.6
[M+K]+	503.230678	208.9
[M+H-H2O]+	447.264780	203.5
[M+HCOO]-	509.265721	222.9
[M+CH3COO]-	523.281371	230.7
[M+Na-2H]-	485.242186	210.1
[M]+	464.26697142	207.7
[M]-	464.26806858	207.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

465.274796

216.2

[M+Na]+

487.256738

215.0

[M-H]-

463.260244

220.7

[M+NH4]+

482.301343

218.6

[M+K]+

503.230678

208.9

[M+H-H2O]+

447.264780

203.5

[M+HCOO]-

509.265721

222.9

[M+CH3COO]-

523.281371

230.7

[M+Na-2H]-

485.242186

210.1

[M]+

464.26697142

207.7

[M]-

464.26806858

207.7

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe