CID 57446

Diethyl(2-hydroxyethyl)methylammonium bromide alpha-(1-hydroxypropyl)cyclohexaneacetate

Structural Information

Molecular Formula
C18H36NO3
SMILES
CCC(C(C1CCCCC1)C(=O)OCC[N+](C)(CC)CC)O
InChI
InChI=1S/C18H36NO3/c1-5-16(20)17(15-11-9-8-10-12-15)18(21)22-14-13-19(4,6-2)7-3/h15-17,20H,5-14H2,1-4H3/q+1
InChIKey
KDHDNDWXWIARRZ-UHFFFAOYSA-N
Compound name
2-(2-cyclohexyl-3-hydroxypentanoyl)oxyethyl-diethyl-methylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

314.26953 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.27681 180.3
[M+Na]+ 337.25875 179.8
[M-H]- 313.26225 181.7
[M+NH4]+ 332.30335 194.1
[M+K]+ 353.23269 173.4
[M+H-H2O]+ 297.26679 176.4
[M+HCOO]- 359.26773 194.4
[M+CH3COO]- 373.28338 204.6
[M+Na-2H]- 335.24420 180.9
[M]+ 314.26898 177.8
[M]- 314.27008 177.8
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.