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

8
Patents

368.29266 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.29994 196.3
[M+Na]+ 391.28188 202.7
[M+NH4]+ 386.32648 201.0
[M+K]+ 407.25582 195.9
[M-H]- 367.28538 195.7
[M+Na-2H]- 389.26733 196.0
[M]+ 368.29211 196.6
[M]- 368.29321 196.6
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