CID 3055969

73206-30-1

Structural Information

Molecular Formula
C34H46N2O4
SMILES
CCOCC[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)CCOCC
InChI
InChI=1S/C34H46N2O4/c1-7-39-23-21-35(3,4)25-33(37)31-17-13-29(14-18-31)27-9-11-28(12-10-27)30-15-19-32(20-16-30)34(38)26-36(5,6)22-24-40-8-2/h9-20H,7-8,21-26H2,1-6H3/q+2
InChIKey
AEFRHFMMYFAWIE-UHFFFAOYSA-N
Compound name
2-ethoxyethyl-[2-[4-[4-[4-[2-[2-ethoxyethyl(dimethyl)azaniumyl]acetyl]phenyl]phenyl]phenyl]-2-oxoethyl]-dimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

546.34576 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 547.35304 243.3
[M+Na]+ 569.33498 243.0
[M-H]- 545.33848 253.4
[M+NH4]+ 564.37958 247.5
[M+K]+ 585.30892 228.4
[M+H-H2O]+ 529.34302 236.3
[M+HCOO]- 591.34396 260.9
[M+CH3COO]- 605.35961 249.4
[M+Na-2H]- 567.32043 247.4
[M]+ 546.34521 247.7
[M]- 546.34631 247.7
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.