CID 68537169

Cyclohexanediol dicaprylate

Structural Information

Molecular Formula

C₂₂H₄₀O₄

SMILES

CCCCCCCC(=O)O[C@@H]1CCCC[C@H]1OC(=O)CCCCCCC

InChI

InChI=1S/C22H40O4/c1-3-5-7-9-11-17-21(23)25-19-15-13-14-16-20(19)26-22(24)18-12-10-8-6-4-2/h19-20H,3-18H2,1-2H3/t19-,20-/m1/s1

InChIKey

ZZXQJVZDWCYXRS-WOJBJXKFSA-N

Compound name

[(1R,2R)-2-octanoyloxycyclohexyl] octanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 368.29266 Da
Monoisotopic Mass: 7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	369.299936	198.2
[M+Na]+	391.281878	197.9
[M-H]-	367.285384	198.6
[M+NH4]+	386.326483	210.3
[M+K]+	407.255818	195.4
[M+H-H2O]+	351.289920	190.2
[M+HCOO]-	413.290861	213.3
[M+CH3COO]-	427.306511	219.2
[M+Na-2H]-	389.267326	193.5
[M]+	368.29211142	201.9
[M]-	368.29320858	201.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe