CID 131758950

Tg(14:1(9z)/18:3(6z,9z,12z)/18:4(6z,9z,12z,15z))

Structural Information

Molecular Formula
C53H86O6
SMILES
CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O[C@@H](COC(=O)CCCCCCC/C=C\CCCC)COC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C53H86O6/c1-4-7-10-13-16-19-22-24-26-28-31-34-37-40-43-46-52(55)58-49-50(48-57-51(54)45-42-39-36-33-30-21-18-15-12-9-6-3)59-53(56)47-44-41-38-35-32-29-27-25-23-20-17-14-11-8-5-2/h7,10,15-20,24-27,31-32,34-35,50H,4-6,8-9,11-14,21-23,28-30,33,36-49H2,1-3H3/b10-7-,18-15-,19-16-,20-17-,26-24-,27-25-,34-31-,35-32-/t50-/m0/s1
InChIKey
JKQVGCCBOXJUKX-NNZSMWFPSA-N
Compound name
[(2S)-1-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

818.64246 Da
Monoisotopic Mass

16.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 819.64974 302.0
[M+Na]+ 841.63168 304.4
[M+NH4]+ 836.67628 304.2
[M+K]+ 857.60562 306.9
[M-H]- 817.63518 290.0
[M+Na-2H]- 839.61713 299.3
[M]+ 818.64191 300.2
[M]- 818.64301 300.2
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

No patent data available for this compound.