CID 6444863

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

Structural Information

Molecular Formula
C23H36NO2
SMILES
CCCCCOC(=O)C[N+]1(CCCCC1)C/C=C(\C)/CC2=CC=CC=C2
InChI
InChI=1S/C23H36NO2/c1-3-4-11-18-26-23(25)20-24(15-9-6-10-16-24)17-14-21(2)19-22-12-7-5-8-13-22/h5,7-8,12-14H,3-4,6,9-11,15-20H2,1-2H3/q+1/b21-14+
InChIKey
OLVADDHUZOVQSR-KGENOOAVSA-N
Compound name
pentyl 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

358.2746 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.28188 195.2
[M+Na]+ 381.26382 195.5
[M-H]- 357.26732 197.9
[M+NH4]+ 376.30842 207.5
[M+K]+ 397.23776 185.4
[M+H-H2O]+ 341.27186 188.5
[M+HCOO]- 403.27280 209.1
[M+CH3COO]- 417.28845 207.8
[M+Na-2H]- 379.24927 196.1
[M]+ 358.27405 192.1
[M]- 358.27515 192.1
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.