CID 12738088

Einecs 301-388-7

Structural Information

Molecular Formula
C20H38O2
SMILES
CCCCCCCCCC(=O)O[C@H]1C[C@H](CC[C@@H]1C(C)C)C
InChI
InChI=1S/C20H38O2/c1-5-6-7-8-9-10-11-12-20(21)22-19-15-17(4)13-14-18(19)16(2)3/h16-19H,5-15H2,1-4H3/t17-,18+,19-/m0/s1
InChIKey
OLKHPKJDRMQATD-OTWHNJEPSA-N
Compound name
[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] decanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

310.28717 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.294446 184.1
[M+Na]+ 333.276388 185.4
[M-H]- 309.279894 185.3
[M+NH4]+ 328.320993 199.0
[M+K]+ 349.250328 182.9
[M+H-H2O]+ 293.284430 177.1
[M+HCOO]- 355.285371 199.2
[M+CH3COO]- 369.301021 212.0
[M+Na-2H]- 331.261836 179.6
[M]+ 310.28662142 185.3
[M]- 310.28771858 185.3
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.