CID 6446580

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

Structural Information

Molecular Formula
C30H50NO2
SMILES
CCCCCCCCCCCCOC(=O)C[N+]1(CCCCC1)C/C=C(\C)/CC2=CC=CC=C2
InChI
InChI=1S/C30H50NO2/c1-3-4-5-6-7-8-9-10-11-18-25-33-30(32)27-31(22-16-13-17-23-31)24-21-28(2)26-29-19-14-12-15-20-29/h12,14-15,19-21H,3-11,13,16-18,22-27H2,1-2H3/q+1/b28-21+
InChIKey
GHWVVUWISKSUDT-SGWCAAJKSA-N
Compound name
dodecyl 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

456.38416 Da
Monoisotopic Mass

9.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.39144 226.1
[M+Na]+ 479.37338 223.2
[M-H]- 455.37688 227.2
[M+NH4]+ 474.41798 234.2
[M+K]+ 495.34732 211.5
[M+H-H2O]+ 439.38142 218.0
[M+HCOO]- 501.38236 237.5
[M+CH3COO]- 515.39801 228.3
[M+Na-2H]- 477.35883 223.3
[M]+ 456.38361 225.3
[M]- 456.38471 225.3
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.