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 199.9
[M+Na]+ 387.28698 201.7
[M-H]- 363.29048 197.8
[M+NH4]+ 382.33158 202.5
[M+K]+ 403.26092 197.5
[M+H-H2O]+ 347.29502 193.4
[M+HCOO]- 409.29596 212.3
[M+CH3COO]- 423.31161 219.1
[M+Na-2H]- 385.27243 196.6
[M]+ 364.29721 207.1
[M]- 364.29831 207.1
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