CID 3063863

Ammonium, (p-terphenyl-4,4''-ylene)bis(2-oxoethylene)bis((3-acetylpropyl)dimethyl-, dibromide

Structural Information

Molecular Formula
C36H46N2O4
SMILES
CC(=O)CCC[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)CCCC(=O)C
InChI
InChI=1S/C36H46N2O4/c1-27(39)9-7-23-37(3,4)25-35(41)33-19-15-31(16-20-33)29-11-13-30(14-12-29)32-17-21-34(22-18-32)36(42)26-38(5,6)24-8-10-28(2)40/h11-22H,7-10,23-26H2,1-6H3/q+2
InChIKey
LRFWZDSWRUDJOX-UHFFFAOYSA-N
Compound name
[2-[4-[4-[4-[2-[dimethyl(4-oxopentyl)azaniumyl]acetyl]phenyl]phenyl]phenyl]-2-oxoethyl]-dimethyl-(4-oxopentyl)azanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

570.34576 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 571.35304 246.1
[M+Na]+ 593.33498 244.9
[M-H]- 569.33848 255.9
[M+NH4]+ 588.37958 249.0
[M+K]+ 609.30892 230.1
[M+H-H2O]+ 553.34302 239.5
[M+HCOO]- 615.34396 261.5
[M+CH3COO]- 629.35961 254.1
[M+Na-2H]- 591.32043 247.6
[M]+ 570.34521 248.6
[M]- 570.34631 248.6
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.