CID 175667780

5chcaa4chcaap

Structural Information

Molecular Formula
C29H44O4
SMILES
CCCCCC1CCC(CC1)C(=O)OC2=CC=C(C=C2)OC(=O)C3CCC(CC3)CCCC
InChI
InChI=1S/C29H44O4/c1-3-5-7-9-23-12-16-25(17-13-23)29(31)33-27-20-18-26(19-21-27)32-28(30)24-14-10-22(11-15-24)8-6-4-2/h18-25H,3-17H2,1-2H3
InChIKey
RCHLFDKNDJHQKC-UHFFFAOYSA-N
Compound name
[4-(4-pentylcyclohexanecarbonyl)oxyphenyl] 4-butylcyclohexane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

456.32397 Da
Monoisotopic Mass

9.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.33125 218.7
[M+Na]+ 479.31319 216.2
[M-H]- 455.31669 224.5
[M+NH4]+ 474.35779 226.1
[M+K]+ 495.28713 212.0
[M+H-H2O]+ 439.32123 208.0
[M+HCOO]- 501.32217 229.6
[M+CH3COO]- 515.33782 235.1
[M+Na-2H]- 477.29864 210.9
[M]+ 456.32342 215.6
[M]- 456.32452 215.6
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

No patent data available for this compound.