CID 57641

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

Structural Information

Molecular Formula
C20H38NO3
SMILES
CC[N+](C)(CC)CCOC(=O)C(C1CCCCC1)C2(CCCC2)O
InChI
InChI=1S/C20H38NO3/c1-4-21(3,5-2)15-16-24-19(22)18(17-11-7-6-8-12-17)20(23)13-9-10-14-20/h17-18,23H,4-16H2,1-3H3/q+1
InChIKey
XCOYFARIMMLWTI-UHFFFAOYSA-N
Compound name
2-[2-cyclohexyl-2-(1-hydroxycyclopentyl)acetyl]oxyethyl-diethyl-methylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

340.28516 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.29244 187.8
[M+Na]+ 363.27438 186.4
[M-H]- 339.27788 191.8
[M+NH4]+ 358.31898 203.7
[M+K]+ 379.24832 179.3
[M+H-H2O]+ 323.28242 184.1
[M+HCOO]- 385.28336 201.4
[M+CH3COO]- 399.29901 205.7
[M+Na-2H]- 361.25983 188.3
[M]+ 340.28461 182.1
[M]- 340.28571 182.1
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.