CID 209739

Piperidinium, 1,1'-(4,4'-biphenylylenebis(carbonylmethylene))bis(4-hydroxy-1-methyl-, dibromide

Structural Information

Molecular Formula
C28H36N2O4
SMILES
C1CN(CCC1CO)CC(=O)C2=CC=C(C=C2)C3=CC=C(C=C3)C(=O)CN4CCC(CC4)CO
InChI
InChI=1S/C28H36N2O4/c31-19-21-9-13-29(14-10-21)17-27(33)25-5-1-23(2-6-25)24-3-7-26(8-4-24)28(34)18-30-15-11-22(20-32)12-16-30/h1-8,21-22,31-32H,9-20H2
InChIKey
GIBIWHATEDMWAF-UHFFFAOYSA-N
Compound name
2-[4-(hydroxymethyl)piperidin-1-yl]-1-[4-[4-[2-[4-(hydroxymethyl)piperidin-1-yl]acetyl]phenyl]phenyl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

464.26752 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 465.27480 217.4
[M+Na]+ 487.25674 228.0
[M+NH4]+ 482.30134 222.1
[M+K]+ 503.23068 221.0
[M-H]- 463.26024 222.2
[M+Na-2H]- 485.24219 222.7
[M]+ 464.26697 219.9
[M]- 464.26807 219.9
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.