CID 25066250

Rel-(1r,2s,5r)-5-methyl-2-(1-methylethyl)cyclohexyl hexanoate

Structural Information

Molecular Formula
C16H30O2
SMILES
CCCCCC(=O)O[C@@H]1C[C@@H](CC[C@H]1C(C)C)C
InChI
InChI=1S/C16H30O2/c1-5-6-7-8-16(17)18-15-11-13(4)9-10-14(15)12(2)3/h12-15H,5-11H2,1-4H3/t13-,14+,15-/m1/s1
InChIKey
VDXDHXCHHMIDPX-QLFBSQMISA-N
Compound name
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] hexanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

69
Patents

254.22458 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.23186 165.7
[M+Na]+ 277.21380 168.8
[M-H]- 253.21730 167.8
[M+NH4]+ 272.25840 183.0
[M+K]+ 293.18774 167.2
[M+H-H2O]+ 237.22184 159.5
[M+HCOO]- 299.22278 182.2
[M+CH3COO]- 313.23843 200.1
[M+Na-2H]- 275.19925 163.4
[M]+ 254.22403 165.5
[M]- 254.22513 165.5
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.