CID 6446602

1-(dodecyloxycarbonylmethyl)-1-(3-(p-methoxybenzyl)-2-butenyl)piperidinium chloride

Structural Information

Molecular Formula
C31H52NO3
SMILES
CCCCCCCCCCCCOC(=O)C[N+]1(CCCCC1)C/C=C(\C)/CC2=CC=C(C=C2)OC
InChI
InChI=1S/C31H52NO3/c1-4-5-6-7-8-9-10-11-12-16-25-35-31(33)27-32(22-14-13-15-23-32)24-21-28(2)26-29-17-19-30(34-3)20-18-29/h17-21H,4-16,22-27H2,1-3H3/q+1/b28-21+
InChIKey
YQSYIOAPBIHTFK-SGWCAAJKSA-N
Compound name
dodecyl 2-[1-[(E)-4-(4-methoxyphenyl)-3-methylbut-2-enyl]piperidin-1-ium-1-yl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

486.3947 Da
Monoisotopic Mass

9.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 487.40198 232.9
[M+Na]+ 509.38392 230.4
[M-H]- 485.38742 234.1
[M+NH4]+ 504.42852 240.0
[M+K]+ 525.35786 219.1
[M+H-H2O]+ 469.39196 224.7
[M+HCOO]- 531.39290 244.1
[M+CH3COO]- 545.40855 234.2
[M+Na-2H]- 507.36937 229.2
[M]+ 486.39415 234.3
[M]- 486.39525 234.3
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.