CID 57470330

Dtxsid001020166

Structural Information

Molecular Formula
C28H58NO2
SMILES
CCCCCCCCCCCC[N+](C)(C)CC(=O)OCCCCCCCCCCCC
InChI
InChI=1S/C28H58NO2/c1-5-7-9-11-13-15-17-19-21-23-25-29(3,4)27-28(30)31-26-24-22-20-18-16-14-12-10-8-6-2/h5-27H2,1-4H3/q+1
InChIKey
TXFRYLNQFRMEGP-UHFFFAOYSA-N
Compound name
(2-dodecoxy-2-oxoethyl)-dodecyl-dimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

440.44675 Da
Monoisotopic Mass

11.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.45403 238.8
[M+Na]+ 463.43597 246.0
[M-H]- 439.43947 227.4
[M+NH4]+ 458.48057 239.4
[M+K]+ 479.40991 242.6
[M+H-H2O]+ 423.44401 220.9
[M+HCOO]- 485.44495 252.6
[M+CH3COO]- 499.46060 237.2
[M+Na-2H]- 461.42142 225.4
[M]+ 440.44620 239.2
[M]- 440.44730 239.2
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.