CID 44152336

83242-82-4

Structural Information

Molecular Formula
C27H42O2
SMILES
CCCCCC1(CCC(CC1)C(=O)OC2=CC=CC=C2)C3CCC(CC3)CCC
InChI
InChI=1S/C27H42O2/c1-3-5-9-19-27(24-15-13-22(10-4-2)14-16-24)20-17-23(18-21-27)26(28)29-25-11-7-6-8-12-25/h6-8,11-12,22-24H,3-5,9-10,13-21H2,1-2H3
InChIKey
HZNZXHLRNUKZNU-UHFFFAOYSA-N
Compound name
phenyl 4-pentyl-4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

398.31848 Da
Monoisotopic Mass

10.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.32576 205.9
[M+Na]+ 421.30770 204.6
[M-H]- 397.31120 212.1
[M+NH4]+ 416.35230 217.8
[M+K]+ 437.28164 199.8
[M+H-H2O]+ 381.31574 195.8
[M+HCOO]- 443.31668 218.0
[M+CH3COO]- 457.33233 223.9
[M+Na-2H]- 419.29315 201.6
[M]+ 398.31793 200.4
[M]- 398.31903 200.4
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

No patent data available for this compound.