CID 25066250

6070-16-2

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
5
Annotation Hits

1
References

73
Patents

254.22458 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.231856 165.7
[M+Na]+ 277.213798 168.8
[M-H]- 253.217304 167.8
[M+NH4]+ 272.258403 183.0
[M+K]+ 293.187738 167.2
[M+H-H2O]+ 237.221840 159.5
[M+HCOO]- 299.222781 182.2
[M+CH3COO]- 313.238431 200.1
[M+Na-2H]- 275.199246 163.4
[M]+ 254.22403142 165.5
[M]- 254.22512858 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

patents stripe