CID 6441647

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

Structural Information

Molecular Formula
C27H44NO2
SMILES
CCCCCCCCCOC(=O)C[N+]1(CCCCC1)C/C=C(\C)/CC2=CC=CC=C2
InChI
InChI=1S/C27H44NO2/c1-3-4-5-6-7-8-15-22-30-27(29)24-28(19-13-10-14-20-28)21-18-25(2)23-26-16-11-9-12-17-26/h9,11-12,16-18H,3-8,10,13-15,19-24H2,1-2H3/q+1/b25-18+
InChIKey
PATHAOPHCYKTAR-XIEYBQDHSA-N
Compound name
nonyl 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

1
References

0
Patents

414.33722 Da
Monoisotopic Mass

8.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.34450 213.0
[M+Na]+ 437.32644 211.5
[M-H]- 413.32994 214.8
[M+NH4]+ 432.37104 222.9
[M+K]+ 453.30038 200.5
[M+H-H2O]+ 397.33448 205.5
[M+HCOO]- 459.33542 225.5
[M+CH3COO]- 473.35107 219.6
[M+Na-2H]- 435.31189 211.8
[M]+ 414.33667 211.2
[M]- 414.33777 211.2
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.