CID 170898859

175784-00-6

Structural Information

Molecular Formula
C27H40O4
SMILES
CCCCC1CCC(CC1)C(=O)OC2=CC=C(C=C2)OC(=O)C3CCC(CC3)CCC
InChI
InChI=1S/C27H40O4/c1-3-5-7-21-10-14-23(15-11-21)27(29)31-25-18-16-24(17-19-25)30-26(28)22-12-8-20(6-4-2)9-13-22/h16-23H,3-15H2,1-2H3
InChIKey
AFZSOHUQXVTEDQ-UHFFFAOYSA-N
Compound name
[4-(4-butylcyclohexanecarbonyl)oxyphenyl] 4-propylcyclohexane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

428.29266 Da
Monoisotopic Mass

8.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.299936 210.0
[M+Na]+ 451.281878 208.4
[M-H]- 427.285384 216.3
[M+NH4]+ 446.326483 218.6
[M+K]+ 467.255818 204.6
[M+H-H2O]+ 411.289920 199.7
[M+HCOO]- 473.290861 221.6
[M+CH3COO]- 487.306511 229.3
[M+Na-2H]- 449.267326 203.2
[M]+ 428.29211142 206.2
[M]- 428.29320858 206.2
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.