CID 6436474

Stearyl linoleate

Structural Information

Molecular Formula
C36H68O2
SMILES
CCCCCCCCCCCCCCCCCCOC(=O)CCCCCCC/C=C\C/C=C\CCCCC
InChI
InChI=1S/C36H68O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-36(37)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20H,3-11,13,15-17,19,21-35H2,1-2H3/b14-12-,20-18-
InChIKey
XRHTZVUDPQWCBD-MLWYYCKJSA-N
Compound name
octadecyl (9Z,12Z)-octadeca-9,12-dienoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

506
Patents

532.5219 Da
Monoisotopic Mass

15.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 533.52918 249.6
[M+Na]+ 555.51112 256.2
[M-H]- 531.51462 231.4
[M+NH4]+ 550.55572 248.6
[M+K]+ 571.48506 256.4
[M+H-H2O]+ 515.51916 249.2
[M+HCOO]- 577.52010 258.4
[M+CH3COO]- 591.53575 256.0
[M+Na-2H]- 553.49657 234.2
[M]+ 532.52135 249.9
[M]- 532.52245 249.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe