CID 23391136

334826-61-8

Structural Information

Molecular Formula
C28H36O
SMILES
CCCCCC1CCC(CC1)C2=CC=C(C=C2)C#CC3=CC=C(C=C3)OCCC
InChI
InChI=1S/C28H36O/c1-3-5-6-7-23-10-16-26(17-11-23)27-18-12-24(13-19-27)8-9-25-14-20-28(21-15-25)29-22-4-2/h12-15,18-21,23,26H,3-7,10-11,16-17,22H2,1-2H3
InChIKey
USRSOBBRABIJEC-UHFFFAOYSA-N
Compound name
1-(4-pentylcyclohexyl)-4-[2-(4-propoxyphenyl)ethynyl]benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

388.2766 Da
Monoisotopic Mass

9.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.28388 200.3
[M+Na]+ 411.26582 206.2
[M-H]- 387.26932 205.0
[M+NH4]+ 406.31042 210.0
[M+K]+ 427.23976 195.6
[M+H-H2O]+ 371.27386 184.7
[M+HCOO]- 433.27480 212.0
[M+CH3COO]- 447.29045 226.7
[M+Na-2H]- 409.25127 197.3
[M]+ 388.27605 193.4
[M]- 388.27715 193.4
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