CID 214354

125537-14-6

Structural Information

Molecular Formula
C22H40O4
SMILES
CCCCCCC(=O)OCC1CCC(CC1)COC(=O)CCCCCC
InChI
InChI=1S/C22H40O4/c1-3-5-7-9-11-21(23)25-17-19-13-15-20(16-14-19)18-26-22(24)12-10-8-6-4-2/h19-20H,3-18H2,1-2H3
InChIKey
MHUFBTKJDDDEBA-UHFFFAOYSA-N
Compound name
[4-(heptanoyloxymethyl)cyclohexyl]methyl heptanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

368.29266 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[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
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.