CID 3052811

1-heptyl-1-(2-hydroxyethyl)piperidinium bromide o-(heptyloxy)carbanilate

Structural Information

Molecular Formula
C28H49N2O3
SMILES
CCCCCCC[N+]1(CCCCC1)CCOC(=O)NC2=CC=CC=C2OCCCCCCC
InChI
InChI=1S/C28H48N2O3/c1-3-5-7-9-14-20-30(21-15-11-16-22-30)23-25-33-28(31)29-26-18-12-13-19-27(26)32-24-17-10-8-6-4-2/h12-13,18-19H,3-11,14-17,20-25H2,1-2H3/p+1
InChIKey
SSUHJKSAFFUBKP-UHFFFAOYSA-O
Compound name
2-(1-heptylpiperidin-1-ium-1-yl)ethyl N-(2-heptoxyphenyl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

461.37433 Da
Monoisotopic Mass

8.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 462.38161 221.8
[M+Na]+ 484.36355 231.5
[M+NH4]+ 479.40815 229.1
[M+K]+ 500.33749 220.8
[M-H]- 460.36705 226.0
[M+Na-2H]- 482.34900 227.0
[M]+ 461.37378 224.6
[M]- 461.37488 224.6
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.