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
1
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]+ 423.41966 219.8
[M+Na]+ 445.40160 217.7
[M-H]- 421.40510 219.3
[M+NH4]+ 440.44620 230.1
[M+K]+ 461.37554 213.1
[M+H-H2O]+ 405.40964 211.2
[M+HCOO]- 467.41058 232.1
[M+CH3COO]- 481.42623 235.6
[M+Na-2H]- 443.38705 211.0
[M]+ 422.41183 223.9
[M]- 422.41293 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