CID 6445832

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

Structural Information

Molecular Formula
C28H46NO2
SMILES
CCCCCCCCCCOC(=O)C[N+]1(CCCCC1)C/C=C(\C)/CC2=CC=CC=C2
InChI
InChI=1S/C28H46NO2/c1-3-4-5-6-7-8-9-16-23-31-28(30)25-29(20-14-11-15-21-29)22-19-26(2)24-27-17-12-10-13-18-27/h10,12-13,17-19H,3-9,11,14-16,20-25H2,1-2H3/q+1/b26-19+
InChIKey
AJCZDKAPRRPYPT-LGUFXXKBSA-N
Compound name
decyl 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

428.35284 Da
Monoisotopic Mass

8.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.36012 217.4
[M+Na]+ 451.34206 215.4
[M-H]- 427.34556 218.9
[M+NH4]+ 446.38666 226.7
[M+K]+ 467.31600 204.2
[M+H-H2O]+ 411.35010 209.7
[M+HCOO]- 473.35104 229.5
[M+CH3COO]- 487.36669 222.5
[M+Na-2H]- 449.32751 215.6
[M]+ 428.35229 216.0
[M]- 428.35339 216.0
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.