CID 90646

Linoleic anhydride

Structural Information

Molecular Formula
C36H62O3
SMILES
CCCCCC=CCC=CCCCCCCCC(=O)OC(=O)CCCCCCCC=CCC=CCCCCC
InChI
InChI=1S/C36H62O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35(37)39-36(38)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20H,3-10,15-16,21-34H2,1-2H3
InChIKey
BDTYMGCNULYACO-UHFFFAOYSA-N
Compound name
octadeca-9,12-dienoyl octadeca-9,12-dienoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

600
Patents

542.4699 Da
Monoisotopic Mass

13.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 543.47718 244.8
[M+Na]+ 565.45912 253.2
[M-H]- 541.46262 231.4
[M+NH4]+ 560.50372 247.2
[M+K]+ 581.43306 252.6
[M+H-H2O]+ 525.46716 245.4
[M+HCOO]- 587.46810 253.9
[M+CH3COO]- 601.48375 254.4
[M+Na-2H]- 563.44457 231.3
[M]+ 542.46935 244.6
[M]- 542.47045 244.6
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