CID 16718441

Isostearyl linoleate

Structural Information

Molecular Formula
C36H68O2
SMILES
CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCCCCCCCCCCCCCCCC(C)C
InChI
InChI=1S/C36H68O2/c1-4-5-6-7-8-9-10-11-12-15-18-21-24-27-30-33-36(37)38-34-31-28-25-22-19-16-13-14-17-20-23-26-29-32-35(2)3/h8-9,11-12,35H,4-7,10,13-34H2,1-3H3/b9-8-,12-11-
InChIKey
ORFBBOTYPDFHMH-MURFETPASA-N
Compound name
16-methylheptadecyl (9Z,12Z)-octadeca-9,12-dienoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

443
Patents

532.5219 Da
Monoisotopic Mass

15.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 533.52918 248.9
[M+Na]+ 555.51112 256.1
[M-H]- 531.51462 232.4
[M+NH4]+ 550.55572 249.5
[M+K]+ 571.48506 256.9
[M+H-H2O]+ 515.51916 249.1
[M+HCOO]- 577.52010 255.4
[M+CH3COO]- 591.53575 256.7
[M+Na-2H]- 553.49657 234.2
[M]+ 532.52135 249.4
[M]- 532.52245 249.4
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