CID 56937

95521-18-9

Structural Information

Molecular Formula
C26H54N2O4
SMILES
CCCCCCC[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)CCCCCCC
InChI
InChI=1S/C26H54N2O4/c1-7-9-11-13-15-19-27(3,4)21-23-31-25(29)17-18-26(30)32-24-22-28(5,6)20-16-14-12-10-8-2/h7-24H2,1-6H3/q+2
InChIKey
UJMWKNIAUVLMSM-UHFFFAOYSA-N
Compound name
heptyl-[2-[4-[2-[heptyl(dimethyl)azaniumyl]ethoxy]-4-oxobutanoyl]oxyethyl]-dimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

458.40836 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.41564 244.0
[M+Na]+ 481.39758 251.9
[M-H]- 457.40108 242.4
[M+NH4]+ 476.44218 249.9
[M+K]+ 497.37152 246.5
[M+H-H2O]+ 441.40562 233.3
[M+HCOO]- 503.40656 260.6
[M+CH3COO]- 517.42221 234.7
[M+Na-2H]- 479.38303 232.1
[M]+ 458.40781 243.0
[M]- 458.40891 243.0
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.