CID 71587424

Ricinoleamidopropyl ethyldimonium ethosulfate

Structural Information

Molecular Formula
C25H51N2O2
SMILES
CCCCCC[C@H](C/C=C\CCCCCCCC(=O)NCCC[N+](C)(C)CC)O
InChI
InChI=1S/C25H50N2O2/c1-5-7-8-15-19-24(28)20-16-13-11-9-10-12-14-17-21-25(29)26-22-18-23-27(3,4)6-2/h13,16,24,28H,5-12,14-15,17-23H2,1-4H3/p+1/b16-13-/t24-/m1/s1
InChIKey
KAYAUXZFUQHQIO-ODTUPPAISA-O
Compound name
ethyl-[3-[[(Z,12R)-12-hydroxyoctadec-9-enoyl]amino]propyl]-dimethylazanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

100
Patents

411.39505 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 412.40233 214.0
[M+Na]+ 434.38427 242.5
[M-H]- 410.38777 227.6
[M+NH4]+ 429.42887 233.1
[M+K]+ 450.35821 202.6
[M+H-H2O]+ 394.39231 208.9
[M+HCOO]- 456.39325 243.4
[M+CH3COO]- 470.40890 229.4
[M+Na-2H]- 432.36972 212.7
[M]+ 411.39450 230.4
[M]- 411.39560 230.4
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.