CID 23391116

2op4bchpa

Structural Information

Molecular Formula
C32H42O
SMILES
CCCCC1CCC(CC1)C2CCC(CC2)C3=CC=C(C=C3)C#CC4=CC=C(C=C4)OCC
InChI
InChI=1S/C32H42O/c1-3-5-6-25-9-15-28(16-10-25)30-19-21-31(22-20-30)29-17-11-26(12-18-29)7-8-27-13-23-32(24-14-27)33-4-2/h11-14,17-18,23-25,28,30-31H,3-6,9-10,15-16,19-22H2,1-2H3
InChIKey
WDFGYPAVRKBVEU-UHFFFAOYSA-N
Compound name
1-[4-(4-butylcyclohexyl)cyclohexyl]-4-[2-(4-ethoxyphenyl)ethynyl]benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

442.32358 Da
Monoisotopic Mass

11.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.33086 215.0
[M+Na]+ 465.31280 218.8
[M-H]- 441.31630 221.0
[M+NH4]+ 460.35740 222.0
[M+K]+ 481.28674 206.3
[M+H-H2O]+ 425.32084 198.1
[M+HCOO]- 487.32178 222.5
[M+CH3COO]- 501.33743 218.9
[M+Na-2H]- 463.29825 208.6
[M]+ 442.32303 203.0
[M]- 442.32413 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

patents stripe