CID 3085772

2-cyclohexene-1-octanoic acid, 5(or 6)-carboxy-4-hexyl-, mono(2-ethylhexyl) ester

Structural Information

Molecular Formula
C29H52O4
SMILES
CCCCCC[C@@H]1C=C[C@H](C[C@@H]1C(=O)O)CCCCCCCC(=O)OC[C@@H](CC)CCCC
InChI
InChI=1S/C29H52O4/c1-4-7-9-14-18-26-21-20-25(22-27(26)29(31)32)17-13-11-10-12-15-19-28(30)33-23-24(6-3)16-8-5-2/h20-21,24-27H,4-19,22-23H2,1-3H3,(H,31,32)/t24-,25+,26+,27-/m0/s1
InChIKey
YEOXVAODLOHRBS-YAOOYPAMSA-N
Compound name
(1S,2R,5S)-5-[8-[(2S)-2-ethylhexoxy]-8-oxooctyl]-2-hexylcyclohex-3-ene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

464.38657 Da
Monoisotopic Mass

10.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 465.39385 227.1
[M+Na]+ 487.37579 224.9
[M-H]- 463.37929 225.4
[M+NH4]+ 482.42039 234.6
[M+K]+ 503.34973 220.3
[M+H-H2O]+ 447.38383 218.4
[M+HCOO]- 509.38477 238.7
[M+CH3COO]- 523.40042 239.4
[M+Na-2H]- 485.36124 217.4
[M]+ 464.38602 232.7
[M]- 464.38712 232.7
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.