CID 53487092

947536-74-5

Structural Information

Molecular Formula
C33H52O2
SMILES
CCCCCC1CCC(CC1)C2=CC=C(C=C2)C(=O)OC3CCC(CC3)C4CCC(CC4)CCC
InChI
InChI=1S/C33H52O2/c1-3-5-6-8-26-11-15-27(16-12-26)29-17-19-31(20-18-29)33(34)35-32-23-21-30(22-24-32)28-13-9-25(7-4-2)10-14-28/h17-20,25-28,30,32H,3-16,21-24H2,1-2H3
InChIKey
ILENYPWJXPDJDM-UHFFFAOYSA-N
Compound name
[4-(4-propylcyclohexyl)cyclohexyl] 4-(4-pentylcyclohexyl)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

480.39673 Da
Monoisotopic Mass

12.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 481.40401 228.3
[M+Na]+ 503.38595 223.2
[M-H]- 479.38945 235.7
[M+NH4]+ 498.43055 234.2
[M+K]+ 519.35989 216.9
[M+H-H2O]+ 463.39399 216.0
[M+HCOO]- 525.39493 234.9
[M+CH3COO]- 539.41058 241.5
[M+Na-2H]- 501.37140 217.6
[M]+ 480.39618 218.0
[M]- 480.39728 218.0
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