CID 58251

Diethyl(2-hydroxyethyl)methylammonium bromide alpha-cyclohexyl-1-hydroxycyclooctaneacetate

Structural Information

Molecular Formula
C23H44NO3
SMILES
CC[N+](C)(CC)CCOC(=O)C(C1CCCCC1)C2(CCCCCCC2)O
InChI
InChI=1S/C23H44NO3/c1-4-24(3,5-2)18-19-27-22(25)21(20-14-10-9-11-15-20)23(26)16-12-7-6-8-13-17-23/h20-21,26H,4-19H2,1-3H3/q+1
InChIKey
CVJYQHDBSZHYGM-UHFFFAOYSA-N
Compound name
2-[2-cyclohexyl-2-(1-hydroxycyclooctyl)acetyl]oxyethyl-diethyl-methylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

382.33212 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.33940 180.8
[M+Na]+ 405.32134 181.1
[M-H]- 381.32484 182.4
[M+NH4]+ 400.36594 186.4
[M+K]+ 421.29528 178.8
[M+H-H2O]+ 365.32938 177.6
[M+HCOO]- 427.33032 185.2
[M+CH3COO]- 441.34597 235.8
[M+Na-2H]- 403.30679 178.3
[M]+ 382.33157 177.2
[M]- 382.33267 177.2
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.