CID 6436477

Stearyl linolenate

Structural Information

Molecular Formula
C36H66O2
SMILES
CCCCCCCCCCCCCCCCCCOC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C36H66O2/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/h6,8,12,14,18,20H,3-5,7,9-11,13,15-17,19,21-35H2,1-2H3/b8-6-,14-12-,20-18-
InChIKey
QQRQYDIHHZSQOG-HLMRNWPHSA-N
Compound name
octadecyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

26
Patents

530.5063 Da
Monoisotopic Mass

15.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 531.51358 247.3
[M+Na]+ 553.49552 254.5
[M-H]- 529.49902 230.0
[M+NH4]+ 548.54012 246.7
[M+K]+ 569.46946 254.4
[M+H-H2O]+ 513.50356 247.0
[M+HCOO]- 575.50450 257.0
[M+CH3COO]- 589.52015 254.7
[M+Na-2H]- 551.48097 232.5
[M]+ 530.50575 247.5
[M]- 530.50685 247.5
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