CID 48177

Ammonium, (4,4'-biphenylylenebis(2-oxoethylene))bis((1-pentyl)dimethyl-, dibromide

Structural Information

Molecular Formula
C30H46N2O2
SMILES
CCCCC[N+](C)(C)C(=O)CC1=CC=C(C=C1)C2=CC=C(C=C2)CC(=O)[N+](C)(C)CCCCC
InChI
InChI=1S/C30H46N2O2/c1-7-9-11-21-31(3,4)29(33)23-25-13-17-27(18-14-25)28-19-15-26(16-20-28)24-30(34)32(5,6)22-12-10-8-2/h13-20H,7-12,21-24H2,1-6H3/q+2
InChIKey
DLYPOOXJTDUBNL-UHFFFAOYSA-N
Compound name
[2-[4-[4-[2-[dimethyl(pentyl)azaniumyl]-2-oxoethyl]phenyl]phenyl]acetyl]-dimethyl-pentylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

466.35593 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 467.36321 222.2
[M+Na]+ 489.34515 222.9
[M-H]- 465.34865 229.7
[M+NH4]+ 484.38975 230.9
[M+K]+ 505.31909 207.9
[M+H-H2O]+ 449.35319 217.7
[M+HCOO]- 511.35413 240.2
[M+CH3COO]- 525.36978 236.1
[M+Na-2H]- 487.33060 226.4
[M]+ 466.35538 225.2
[M]- 466.35648 225.2
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.