CID 195526

2110-42-1

Structural Information

Molecular Formula
C22H32NO
SMILES
C[N+]1(CCCCC1)CC#CC(C2CCCCC2)(C3=CC=CC=C3)O
InChI
InChI=1S/C22H32NO/c1-23(17-9-4-10-18-23)19-11-16-22(24,20-12-5-2-6-13-20)21-14-7-3-8-15-21/h2,5-6,12-13,21,24H,3-4,7-10,14-15,17-19H2,1H3/q+1
InChIKey
PPHXVYUPPZHTGO-UHFFFAOYSA-N
Compound name
1-cyclohexyl-4-(1-methylpiperidin-1-ium-1-yl)-1-phenylbut-2-yn-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

326.24838 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.25566 189.2
[M+Na]+ 349.23760 192.9
[M-H]- 325.24110 191.4
[M+NH4]+ 344.28220 200.2
[M+K]+ 365.21154 178.2
[M+H-H2O]+ 309.24564 176.7
[M+HCOO]- 371.24658 194.4
[M+CH3COO]- 385.26223 203.0
[M+Na-2H]- 347.22305 191.2
[M]+ 326.24783 172.9
[M]- 326.24893 172.9
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.