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]+ 453.372696 219.9
[M+Na]+ 475.354638 215.7
[M-H]- 451.358144 227.8
[M+NH4]+ 470.399243 227.0
[M+K]+ 491.328578 209.9
[M+H-H2O]+ 435.362680 208.0
[M+HCOO]- 497.363621 227.3
[M+CH3COO]- 511.379271 235.7
[M+Na-2H]- 473.340086 210.3
[M]+ 452.36487142 209.1
[M]- 452.36596858 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