CID 6445830

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

Structural Information

Molecular Formula
C25H40NO2
SMILES
CCCCCCCOC(=O)C[N+]1(CCCCC1)C/C=C(\C)/CC2=CC=CC=C2
InChI
InChI=1S/C25H40NO2/c1-3-4-5-6-13-20-28-25(27)22-26(17-11-8-12-18-26)19-16-23(2)21-24-14-9-7-10-15-24/h7,9-10,14-16H,3-6,8,11-13,17-22H2,1-2H3/q+1/b23-16+
InChIKey
HFDZGFUECTVTAD-XQNSMLJCSA-N
Compound name
heptyl 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

386.3059 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.31318 204.2
[M+Na]+ 409.29512 203.5
[M-H]- 385.29862 206.4
[M+NH4]+ 404.33972 215.3
[M+K]+ 425.26906 193.0
[M+H-H2O]+ 369.30316 197.1
[M+HCOO]- 431.30410 217.4
[M+CH3COO]- 445.31975 213.7
[M+Na-2H]- 407.28057 204.0
[M]+ 386.30535 201.7
[M]- 386.30645 201.7
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.