CID 90364820

9,12-octadecadienoic acid (9z,12z)-, anhydride with 2,2-dimethylpropanoic acid

Structural Information

Molecular Formula
C23H40O3
SMILES
CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC(=O)C(C)(C)C
InChI
InChI=1S/C23H40O3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(24)26-22(25)23(2,3)4/h9-10,12-13H,5-8,11,14-20H2,1-4H3/b10-9-,13-12-
InChIKey
XXBHYRDHJKQLAD-UTJQPWESSA-N
Compound name
2,2-dimethylpropanoyl (9Z,12Z)-octadeca-9,12-dienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

364.29776 Da
Monoisotopic Mass

8.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.30504 198.3
[M+Na]+ 387.28698 204.3
[M+NH4]+ 382.33158 199.3
[M+K]+ 403.26092 197.4
[M-H]- 363.29048 194.6
[M+Na-2H]- 385.27243 196.5
[M]+ 364.29721 197.6
[M]- 364.29831 197.6
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