CID 6912225

1-(decyloxycarbonylmethyl)-1-(3-chloro-4-(p-methoxyphenyl)-2-butenyl)piperidinium chloride

Structural Information

Molecular Formula
C28H45ClNO3
SMILES
CCCCCCCCCCOC(=O)C[N+]1(CCCCC1)C/C=C(/CC2=CC=C(C=C2)OC)\Cl
InChI
InChI=1S/C28H45ClNO3/c1-3-4-5-6-7-8-9-13-22-33-28(31)24-30(19-11-10-12-20-30)21-18-26(29)23-25-14-16-27(32-2)17-15-25/h14-18H,3-13,19-24H2,1-2H3/q+1/b26-18-
InChIKey
XDAASMVHGXVHHJ-ITYLOYPMSA-N
Compound name
decyl 2-[1-[(Z)-3-chloro-4-(4-methoxyphenyl)but-2-enyl]piperidin-1-ium-1-yl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

478.3088 Da
Monoisotopic Mass

8.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 479.31608 224.9
[M+Na]+ 501.29802 224.4
[M-H]- 477.30152 226.6
[M+NH4]+ 496.34262 233.3
[M+K]+ 517.27196 212.1
[M+H-H2O]+ 461.30606 217.9
[M+HCOO]- 523.30700 232.7
[M+CH3COO]- 537.32265 228.9
[M+Na-2H]- 499.28347 222.4
[M]+ 478.30825 227.5
[M]- 478.30935 227.5
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.