CID 232568

Dilinoleic acid

Structural Information

Molecular Formula
C36H64O4
SMILES
CCCCCCC1C=CC(C(C1CCCCCC)C=CCCCCCCCC(=O)O)CCCCCCCC(=O)O
InChI
InChI=1S/C36H64O4/c1-3-5-7-17-23-31-29-30-32(24-18-13-12-16-22-28-36(39)40)34(33(31)25-19-8-6-4-2)26-20-14-10-9-11-15-21-27-35(37)38/h20,26,29-34H,3-19,21-25,27-28H2,1-2H3,(H,37,38)(H,39,40)
InChIKey
CIRMGZKUSBCWRL-UHFFFAOYSA-N
Compound name
10-[2-(7-carboxyheptyl)-5,6-dihexylcyclohex-3-en-1-yl]dec-9-enoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

8984
Patents

560.48047 Da
Monoisotopic Mass

13.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 561.48775 252.2
[M+Na]+ 583.46969 252.6
[M+NH4]+ 578.51429 248.9
[M+K]+ 599.44363 250.6
[M-H]- 559.47319 237.5
[M+Na-2H]- 581.45514 248.9
[M]+ 560.47992 247.6
[M]- 560.48102 247.6
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

patents stripe