CID 9546120

Tg(20:2/22:0/22:1)[iso6]

Structural Information

Molecular Formula
C67H124O6
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC
InChI
InChI=1S/C67H124O6/c1-4-7-10-13-16-19-22-25-28-31-33-36-39-42-45-48-51-54-57-60-66(69)72-63-64(62-71-65(68)59-56-53-50-47-44-41-38-35-30-27-24-21-18-15-12-9-6-3)73-67(70)61-58-55-52-49-46-43-40-37-34-32-29-26-23-20-17-14-11-8-5-2/h18,21,25,27-28,30,64H,4-17,19-20,22-24,26,29,31-63H2,1-3H3/b21-18-,28-25-,30-27-/t64-/m1/s1
InChIKey
GQSYTRCRJMMHCT-JWYMWVRASA-N
Compound name
[(2S)-1-[(Z)-docos-13-enoyl]oxy-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropan-2-yl] docosanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1024.9398 Da
Monoisotopic Mass

28.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1025.9471 354.4
[M+Na]+ 1047.9290 353.2
[M+NH4]+ 1042.9736 356.2
[M+K]+ 1063.9030 359.0
[M-H]- 1023.9325 334.1
[M+Na-2H]- 1045.9145 345.4
[M]+ 1024.9393 350.1
[M]- 1024.9403 350.1
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.