CID 9546131

Tg(19:0/22:1/22:2)[iso6]

Structural Information

Molecular Formula
C66H122O6
SMILES
CCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)OC(=O)CCCCCCCCCCC/C=C\CCCCCCCC
InChI
InChI=1S/C66H122O6/c1-4-7-10-13-16-19-22-25-28-31-33-35-38-41-44-47-50-53-56-59-65(68)71-62-63(61-70-64(67)58-55-52-49-46-43-40-37-30-27-24-21-18-15-12-9-6-3)72-66(69)60-57-54-51-48-45-42-39-36-34-32-29-26-23-20-17-14-11-8-5-2/h16,19,25-26,28-29,63H,4-15,17-18,20-24,27,30-62H2,1-3H3/b19-16-,28-25-,29-26-/t63-/m1/s1
InChIKey
VJCYNMVWURUXBD-WYSFQSQESA-N
Compound name
[(2R)-1-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-nonadecanoyloxypropan-2-yl] (Z)-docos-13-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1010.92413 Da
Monoisotopic Mass

27.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1011.931406 344.2
[M+Na]+ 1033.913348 347.3
[M-H]- 1009.916854 324.9
[M+NH4]+ 1028.957953 351.9
[M+K]+ 1049.887288 359.5
[M+H-H2O]+ 993.921390 343.7
[M+HCOO]- 1055.922331 337.8
[M+CH3COO]- 1069.937981 337.3
[M+Na-2H]- 1031.898796 319.6
[M]+ 1010.92358142 347.0
[M]- 1010.92467858 347.0
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

No patent data available for this compound.