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 198.2
[M+Na]+ 391.28188 197.9
[M-H]- 367.28538 198.6
[M+NH4]+ 386.32648 210.3
[M+K]+ 407.25582 195.4
[M+H-H2O]+ 351.28992 190.2
[M+HCOO]- 413.29086 213.3
[M+CH3COO]- 427.30651 219.2
[M+Na-2H]- 389.26733 193.5
[M]+ 368.29211 201.9
[M]- 368.29321 201.9
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