CID 3055971

Ammonium, (p-terphenyl-4,4''-ylene)bis(2-oxoethylene)bis(pentyldimethyl-, dibromide

Structural Information

Molecular Formula
C36H50N2O2
SMILES
CCCCC[N+](C)(C)CC(=O)C1=CC=C(C=C1)C2=CC=C(C=C2)C3=CC=C(C=C3)C(=O)C[N+](C)(C)CCCCC
InChI
InChI=1S/C36H50N2O2/c1-7-9-11-25-37(3,4)27-35(39)33-21-17-31(18-22-33)29-13-15-30(16-14-29)32-19-23-34(24-20-32)36(40)28-38(5,6)26-12-10-8-2/h13-24H,7-12,25-28H2,1-6H3/q+2
InChIKey
UARIDADNFBYPDX-UHFFFAOYSA-N
Compound name
[2-[4-[4-[4-[2-[dimethyl(pentyl)azaniumyl]acetyl]phenyl]phenyl]phenyl]-2-oxoethyl]-dimethyl-pentylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

542.3872 Da
Monoisotopic Mass

8.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 543.39448 244.9
[M+Na]+ 565.37642 244.3
[M-H]- 541.37992 254.6
[M+NH4]+ 560.42102 249.6
[M+K]+ 581.35036 227.8
[M+H-H2O]+ 525.38446 238.0
[M+HCOO]- 587.38540 261.6
[M+CH3COO]- 601.40105 251.4
[M+Na-2H]- 563.36187 247.5
[M]+ 542.38665 247.5
[M]- 542.38775 247.5
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.