CID 53487091

86603-66-9

Structural Information

Molecular Formula
C31H48O2
SMILES
CCCC1CCC(CC1)C2CCC(CC2)OC(=O)C3=CC=C(C=C3)C4CCC(CC4)CCC
InChI
InChI=1S/C31H48O2/c1-3-5-23-7-11-25(12-8-23)27-15-17-29(18-16-27)31(32)33-30-21-19-28(20-22-30)26-13-9-24(6-4-2)10-14-26/h15-18,23-26,28,30H,3-14,19-22H2,1-2H3
InChIKey
DHCXQHKQRVGHAQ-UHFFFAOYSA-N
Compound name
[4-(4-propylcyclohexyl)cyclohexyl] 4-(4-propylcyclohexyl)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

452.36542 Da
Monoisotopic Mass

11.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 453.37270 219.9
[M+Na]+ 475.35464 215.7
[M-H]- 451.35814 227.8
[M+NH4]+ 470.39924 227.0
[M+K]+ 491.32858 209.9
[M+H-H2O]+ 435.36268 208.0
[M+HCOO]- 497.36362 227.3
[M+CH3COO]- 511.37927 235.7
[M+Na-2H]- 473.34009 210.3
[M]+ 452.36487 209.1
[M]- 452.36597 209.1
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