CID 3048045

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

Structural Information

Molecular Formula
C28H36N2O4
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

compound 2d structure
1
Annotation Hits

0
References

0
Patents

464.26752 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 465.27480 216.2
[M+Na]+ 487.25674 215.0
[M-H]- 463.26024 220.7
[M+NH4]+ 482.30134 218.6
[M+K]+ 503.23068 208.9
[M+H-H2O]+ 447.26478 203.5
[M+HCOO]- 509.26572 222.9
[M+CH3COO]- 523.28137 230.7
[M+Na-2H]- 485.24219 210.1
[M]+ 464.26697 207.7
[M]- 464.26807 207.7
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.