CID 9545898

Tg(18:2/21:0/22:2)[iso6]

Structural Information

Molecular Formula
C64H116O6
SMILES
CCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)COC(=O)CCCCCCC/C=C\C/C=C\CCCCC
InChI
InChI=1S/C64H116O6/c1-4-7-10-13-16-19-22-25-28-30-32-34-36-39-42-45-48-51-54-57-63(66)69-60-61(59-68-62(65)56-53-50-47-44-41-38-35-27-24-21-18-15-12-9-6-3)70-64(67)58-55-52-49-46-43-40-37-33-31-29-26-23-20-17-14-11-8-5-2/h16,18-19,21,25,27-28,35,61H,4-15,17,20,22-24,26,29-34,36-60H2,1-3H3/b19-16-,21-18-,28-25-,35-27-/t61-/m1/s1
InChIKey
BLXYSMWOOLJTHX-WMYZXBQMSA-N
Compound name
[(2S)-2-henicosanoyloxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (13Z,16Z)-docosa-13,16-dienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

980.8772 Da
Monoisotopic Mass

25.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 981.88448 336.6
[M+Na]+ 1003.8664 340.7
[M-H]- 979.86992 318.9
[M+NH4]+ 998.91102 344.7
[M+K]+ 1019.8404 351.6
[M+H-H2O]+ 963.87446 336.4
[M+HCOO]- 1025.8754 331.8
[M+CH3COO]- 1039.8911 331.8
[M+Na-2H]- 1001.8519 313.2
[M]+ 980.87665 338.9
[M]- 980.87775 338.9
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.