CID 56935960

Linolenyl stearate

Structural Information

Molecular Formula
C36H66O2
SMILES
CCCCCCCCCCCCCCCCCC(=O)OCCCCCCCC/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/h5,7,11,13,17,19H,3-4,6,8-10,12,14-16,18,20-35H2,1-2H3/b7-5-,13-11-,19-17-
InChIKey
FRSHPGGPBXSPRT-JTBMWNAQSA-N
Compound name
[(9Z,12Z,15Z)-octadeca-9,12,15-trienyl] octadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
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

No literature data available for this compound.

Patent stripe

patents stripe