CID 3019159

Schembl9304212

Structural Information

Molecular Formula
C27H42O2
SMILES
CCCCCC1CCC(CC1)C(=O)OC2=CC=C(C=C2)C3CCC(CC3)CCC
InChI
InChI=1S/C27H42O2/c1-3-5-6-8-22-11-15-25(16-12-22)27(28)29-26-19-17-24(18-20-26)23-13-9-21(7-4-2)10-14-23/h17-23,25H,3-16H2,1-2H3
InChIKey
OMSQZXMXTHHWJM-UHFFFAOYSA-N
Compound name
[4-(4-propylcyclohexyl)phenyl] 4-pentylcyclohexane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

28
Patents

398.31848 Da
Monoisotopic Mass

10.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.325756 205.5
[M+Na]+ 421.307698 204.1
[M-H]- 397.311204 211.6
[M+NH4]+ 416.352303 215.6
[M+K]+ 437.281638 198.9
[M+H-H2O]+ 381.315740 195.2
[M+HCOO]- 443.316681 217.5
[M+CH3COO]- 457.332331 225.6
[M+Na-2H]- 419.293146 199.5
[M]+ 398.31793142 200.1
[M]- 398.31902858 200.1
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