CID 6446600

1-(decyloxycarbonylmethyl)-1-(3-(2,4-dimethylbenzyl)-2-butenyl)piperidinium chloride

Structural Information

Molecular Formula
C30H50NO2
SMILES
CCCCCCCCCCOC(=O)C[N+]1(CCCCC1)C/C=C(\C)/CC2=C(C=C(C=C2)C)C
InChI
InChI=1S/C30H50NO2/c1-5-6-7-8-9-10-11-15-22-33-30(32)25-31(19-13-12-14-20-31)21-18-27(3)24-29-17-16-26(2)23-28(29)4/h16-18,23H,5-15,19-22,24-25H2,1-4H3/q+1/b27-18+
InChIKey
GWGYSJLZTDMMPP-OVVQPSECSA-N
Compound name
decyl 2-[1-[(E)-4-(2,4-dimethylphenyl)-3-methylbut-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

9.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.39144 224.3
[M+Na]+ 479.37338 223.4
[M-H]- 455.37688 226.2
[M+NH4]+ 474.41798 233.1
[M+K]+ 495.34732 211.8
[M+H-H2O]+ 439.38142 216.9
[M+HCOO]- 501.38236 235.7
[M+CH3COO]- 515.39801 230.6
[M+Na-2H]- 477.35883 220.4
[M]+ 456.38361 224.4
[M]- 456.38471 224.4
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.