CID 24199

Hexocyclium

Structural Information

Molecular Formula
C20H33N2O
SMILES
C[N+]1(CCN(CC1)CC(C2CCCCC2)(C3=CC=CC=C3)O)C
InChI
InChI=1S/C20H33N2O/c1-22(2)15-13-21(14-16-22)17-20(23,18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3,5-6,9-10,19,23H,4,7-8,11-17H2,1-2H3/q+1
InChIKey
ZRYHPQCHHOKSMD-UHFFFAOYSA-N
Compound name
1-cyclohexyl-2-(4,4-dimethylpiperazin-4-ium-1-yl)-1-phenylethanol
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

23
References

8161
Patents

317.25928 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.26656 182.1
[M+Na]+ 340.24850 182.6
[M-H]- 316.25200 185.4
[M+NH4]+ 335.29310 193.8
[M+K]+ 356.22244 172.4
[M+H-H2O]+ 300.25654 174.5
[M+HCOO]- 362.25748 190.9
[M+CH3COO]- 376.27313 197.2
[M+Na-2H]- 338.23395 186.2
[M]+ 317.25873 171.0
[M]- 317.25983 171.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe