CID 203780

4,4'-bis(piperidinoacetyl)biphenyl dimethiobromide

Structural Information

Molecular Formula

C₂₈H₃₈N₂O₂

SMILES

C[N+]1(CCCCC1)CC(=O)C2=CC=C(C=C2)C3=CC=C(C=C3)C(=O)C[N+]4(CCCCC4)C

InChI

InChI=1S/C28H38N2O2/c1-29(17-5-3-6-18-29)21-27(31)25-13-9-23(10-14-25)24-11-15-26(16-12-24)28(32)22-30(2)19-7-4-8-20-30/h9-16H,3-8,17-22H2,1-2H3/q+2

InChIKey

WLOPXQZGANMRGN-UHFFFAOYSA-N

Compound name

2-(1-methylpiperidin-1-ium-1-yl)-1-[4-[4-[2-(1-methylpiperidin-1-ium-1-yl)acetyl]phenyl]phenyl]ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 434.29333 Da
Monoisotopic Mass: 4.8
XlogP (predicted)

Profile

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]+	435.300606	215.1
[M+Na]+	457.282548	214.3
[M-H]-	433.286054	222.1
[M+NH4]+	452.327153	223.2
[M+K]+	473.256488	197.7
[M+H-H2O]+	417.290590	206.8
[M+HCOO]-	479.291531	223.0
[M+CH3COO]-	493.307181	215.2
[M+Na-2H]-	455.267996	216.4
[M]+	434.29278142	203.9
[M]-	434.29387858	203.9

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.