CID 6446359

1-(decyloxycarbonylmethyl)-1-(3-(p-methylbenzyl)-2-butenyl)piperidinium chloride

Structural Information

Molecular Formula
C29H48NO2
SMILES
CCCCCCCCCCOC(=O)C[N+]1(CCCCC1)C/C=C(\C)/CC2=CC=C(C=C2)C
InChI
InChI=1S/C29H48NO2/c1-4-5-6-7-8-9-10-14-23-32-29(31)25-30(20-12-11-13-21-30)22-19-27(3)24-28-17-15-26(2)16-18-28/h15-19H,4-14,20-25H2,1-3H3/q+1/b27-19+
InChIKey
GEBQBMJWSVIEPC-ZXVVBBHZSA-N
Compound name
decyl 2-[1-[(E)-3-methyl-4-(4-methylphenyl)but-2-enyl]piperidin-1-ium-1-yl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

442.3685 Da
Monoisotopic Mass

9.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.37578 220.9
[M+Na]+ 465.35772 219.5
[M-H]- 441.36122 222.6
[M+NH4]+ 460.40232 230.0
[M+K]+ 481.33166 208.0
[M+H-H2O]+ 425.36576 213.3
[M+HCOO]- 487.36670 232.7
[M+CH3COO]- 501.38235 226.6
[M+Na-2H]- 463.34317 218.1
[M]+ 442.36795 220.2
[M]- 442.36905 220.2
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.