CID 205295

1-(p-cyclopentyl-beta-((2-ethylhexyl)oxy)phenethyl)pyridinium bromide

Structural Information

Molecular Formula
C26H38NO
SMILES
CCCCC(CC)COC(C[N+]1=CC=CC=C1)C2=CC=C(C=C2)C3CCCC3
InChI
InChI=1S/C26H38NO/c1-3-5-11-22(4-2)21-28-26(20-27-18-9-6-10-19-27)25-16-14-24(15-17-25)23-12-7-8-13-23/h6,9-10,14-19,22-23,26H,3-5,7-8,11-13,20-21H2,1-2H3/q+1
InChIKey
HIYANLXZCCUWEO-UHFFFAOYSA-N
Compound name
1-[2-(4-cyclopentylphenyl)-2-(2-ethylhexoxy)ethyl]pyridin-1-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

380.29535 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.30263 204.9
[M+Na]+ 403.28457 205.2
[M-H]- 379.28807 211.1
[M+NH4]+ 398.32917 215.7
[M+K]+ 419.25851 194.3
[M+H-H2O]+ 363.29261 196.8
[M+HCOO]- 425.29355 220.7
[M+CH3COO]- 439.30920 214.9
[M+Na-2H]- 401.27002 202.9
[M]+ 380.29480 203.0
[M]- 380.29590 203.0
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.