CID 58391

Diethyl(2-hydroxyethyl)methylammonium bromide 2-cyclohexyl-3-hydroxynonanoate

Structural Information

Molecular Formula
C22H44NO3
SMILES
CCCCCCC(C(C1CCCCC1)C(=O)OCC[N+](C)(CC)CC)O
InChI
InChI=1S/C22H44NO3/c1-5-8-9-13-16-20(24)21(19-14-11-10-12-15-19)22(25)26-18-17-23(4,6-2)7-3/h19-21,24H,5-18H2,1-4H3/q+1
InChIKey
BCNPEOWGQNBSCA-UHFFFAOYSA-N
Compound name
2-(2-cyclohexyl-3-hydroxynonanoyl)oxyethyl-diethyl-methylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

370.33212 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.33940 198.8
[M+Na]+ 393.32134 196.5
[M-H]- 369.32484 199.3
[M+NH4]+ 388.36594 210.2
[M+K]+ 409.29528 189.2
[M+H-H2O]+ 353.32938 194.1
[M+HCOO]- 415.33032 211.5
[M+CH3COO]- 429.34597 216.5
[M+Na-2H]- 391.30679 197.3
[M]+ 370.33157 197.7
[M]- 370.33267 197.7
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.