CID 9546021

Tg(18:3/22:0/22:2)[iso6]

Structural Information

Molecular Formula
C65H116O6
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C65H116O6/c1-4-7-10-13-16-19-22-25-28-30-32-34-37-40-43-46-49-52-55-58-64(67)70-61-62(60-69-63(66)57-54-51-48-45-42-39-36-27-24-21-18-15-12-9-6-3)71-65(68)59-56-53-50-47-44-41-38-35-33-31-29-26-23-20-17-14-11-8-5-2/h9,12,16,18-19,21,25,27-28,36,62H,4-8,10-11,13-15,17,20,22-24,26,29-35,37-61H2,1-3H3/b12-9-,19-16-,21-18-,28-25-,36-27-/t62-/m1/s1
InChIKey
MSZIOCWBXQJJLS-SZSPTCJDSA-N
Compound name
[(2S)-1-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropan-2-yl] docosanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

992.8772 Da
Monoisotopic Mass

25.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 993.88448 345.4
[M+Na]+ 1015.8664 345.3
[M+NH4]+ 1010.9110 347.3
[M+K]+ 1031.8404 350.5
[M-H]- 991.86992 327.2
[M+Na-2H]- 1013.8519 337.8
[M]+ 992.87665 341.9
[M]- 992.87775 341.9
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

No patent data available for this compound.