CID 6444869

1-(3-benzyl-2-butenyl)-1-(cyclohexyloxycarbonylmethyl)piperidinium chloride

Structural Information

Molecular Formula
C24H36NO2
SMILES
C/C(=C\C[N+]1(CCCCC1)CC(=O)OC2CCCCC2)/CC3=CC=CC=C3
InChI
InChI=1S/C24H36NO2/c1-21(19-22-11-5-2-6-12-22)15-18-25(16-9-4-10-17-25)20-24(26)27-23-13-7-3-8-14-23/h2,5-6,11-12,15,23H,3-4,7-10,13-14,16-20H2,1H3/q+1/b21-15+
InChIKey
RPLXXZLDNXISOM-RCCKNPSSSA-N
Compound name
cyclohexyl 2-[1-[(E)-3-methyl-4-phenylbut-2-enyl]piperidin-1-ium-1-yl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

370.2746 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.28188 198.5
[M+Na]+ 393.26382 196.3
[M-H]- 369.26732 203.2
[M+NH4]+ 388.30842 209.3
[M+K]+ 409.23776 186.0
[M+H-H2O]+ 353.27186 190.3
[M+HCOO]- 415.27280 208.9
[M+CH3COO]- 429.28845 207.9
[M+Na-2H]- 391.24927 197.9
[M]+ 370.27405 188.5
[M]- 370.27515 188.5
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.