CID 54011

Ammonium, 4,4'-biphenylenebis(2-oxoethylene)bis(diethyl(3-hydroxypropyl)-, dibromide

Structural Information

Molecular Formula
C30H46N2O4
SMILES
CC[N+](CC)(CCCO)C(=O)CC1=CC=C(C=C1)C2=CC=C(C=C2)CC(=O)[N+](CC)(CC)CCCO
InChI
InChI=1S/C30H46N2O4/c1-5-31(6-2,19-9-21-33)29(35)23-25-11-15-27(16-12-25)28-17-13-26(14-18-28)24-30(36)32(7-3,8-4)20-10-22-34/h11-18,33-34H,5-10,19-24H2,1-4H3/q+2
InChIKey
GBRSSVUZRUYFCH-UHFFFAOYSA-N
Compound name
[2-[4-[4-[2-[diethyl(3-hydroxypropyl)azaniumyl]-2-oxoethyl]phenyl]phenyl]acetyl]-diethyl-(3-hydroxypropyl)azanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

498.34576 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 499.35304 228.0
[M+Na]+ 521.33498 227.3
[M-H]- 497.33848 232.7
[M+NH4]+ 516.37958 233.7
[M+K]+ 537.30892 212.0
[M+H-H2O]+ 481.34302 223.7
[M+HCOO]- 543.34396 243.4
[M+CH3COO]- 557.35961 234.7
[M+Na-2H]- 519.32043 232.2
[M]+ 498.34521 230.0
[M]- 498.34631 230.0
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.