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]+ 311.29445 184.1
[M+Na]+ 333.27639 185.4
[M-H]- 309.27989 185.3
[M+NH4]+ 328.32099 199.0
[M+K]+ 349.25033 182.9
[M+H-H2O]+ 293.28443 177.1
[M+HCOO]- 355.28537 199.2
[M+CH3COO]- 369.30102 212.0
[M+Na-2H]- 331.26184 179.6
[M]+ 310.28662 185.3
[M]- 310.28772 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.