CID 6444867

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

Structural Information

Molecular Formula
C26H42NO2
SMILES
CCCCCCCCOC(=O)C[N+]1(CCCCC1)C/C=C(\C)/CC2=CC=CC=C2
InChI
InChI=1S/C26H42NO2/c1-3-4-5-6-7-14-21-29-26(28)23-27(18-12-9-13-19-27)20-17-24(2)22-25-15-10-8-11-16-25/h8,10-11,15-17H,3-7,9,12-14,18-23H2,1-2H3/q+1/b24-17+
InChIKey
WKVHSSULEUNFIK-JJIBRWJFSA-N
Compound name
octyl 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

400.32156 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.32884 208.6
[M+Na]+ 423.31078 207.5
[M-H]- 399.31428 210.6
[M+NH4]+ 418.35538 219.1
[M+K]+ 439.28472 196.7
[M+H-H2O]+ 383.31882 201.3
[M+HCOO]- 445.31976 221.4
[M+CH3COO]- 459.33541 216.7
[M+Na-2H]- 421.29623 207.9
[M]+ 400.32101 206.5
[M]- 400.32211 206.5
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.