CID 16205867

Octadecanoic acid, 5-methyl-2-(1-methylethyl)cyclohexyl ester

Structural Information

Molecular Formula
C28H54O2
SMILES
CCCCCCCCCCCCCCCCCC(=O)OC1CC(CCC1C(C)C)C
InChI
InChI=1S/C28H54O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-28(29)30-27-23-25(4)21-22-26(27)24(2)3/h24-27H,5-23H2,1-4H3
InChIKey
UFFYOHVNDSTCTL-UHFFFAOYSA-N
Compound name
(5-methyl-2-propan-2-ylcyclohexyl) octadecanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

10
Patents

422.41238 Da
Monoisotopic Mass

12.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.419656 219.8
[M+Na]+ 445.401598 217.7
[M-H]- 421.405104 219.3
[M+NH4]+ 440.446203 230.1
[M+K]+ 461.375538 213.1
[M+H-H2O]+ 405.409640 211.2
[M+HCOO]- 467.410581 232.1
[M+CH3COO]- 481.426231 235.6
[M+Na-2H]- 443.387046 211.0
[M]+ 422.41183142 223.9
[M]- 422.41292858 223.9
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