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]+ 429.29994 210.0
[M+Na]+ 451.28188 208.4
[M-H]- 427.28538 216.3
[M+NH4]+ 446.32648 218.6
[M+K]+ 467.25582 204.6
[M+H-H2O]+ 411.28992 199.7
[M+HCOO]- 473.29086 221.6
[M+CH3COO]- 487.30651 229.3
[M+Na-2H]- 449.26733 203.2
[M]+ 428.29211 206.2
[M]- 428.29321 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.