CID 131763616

Tg(18:3(6z,9z,12z)/16:1(9z)/18:4(6z,9z,12z,15z))

Structural Information

Molecular Formula
C55H90O6
SMILES
CCCCCC/C=C\CCCCCCCC(=O)O[C@@H](COC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC)COC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C55H90O6/c1-4-7-10-13-16-19-22-25-27-30-32-35-38-41-44-47-53(56)59-50-52(61-55(58)49-46-43-40-37-34-29-24-21-18-15-12-9-6-3)51-60-54(57)48-45-42-39-36-33-31-28-26-23-20-17-14-11-8-5-2/h7,10,16-17,19-21,24-28,32-33,35-36,52H,4-6,8-9,11-15,18,22-23,29-31,34,37-51H2,1-3H3/b10-7-,19-16-,20-17-,24-21-,27-25-,28-26-,35-32-,36-33-/t52-/m1/s1
InChIKey
RQOOERDODXXDEW-YQRIBVRKSA-N
Compound name
[(2S)-2-[(Z)-hexadec-9-enoyl]oxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

846.67377 Da
Monoisotopic Mass

17.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 847.68105 308.6
[M+Na]+ 869.66299 310.9
[M+NH4]+ 864.70759 310.8
[M+K]+ 885.63693 313.7
[M-H]- 845.66649 296.0
[M+Na-2H]- 867.64844 305.3
[M]+ 846.67322 306.6
[M]- 846.67432 306.6
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.