CID 9545621

Tg(17:0/22:0/22:2)[iso6]

Structural Information

Molecular Formula
C64H120O6
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC
InChI
InChI=1S/C64H120O6/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)56-53-50-47-44-41-38-27-24-21-18-15-12-9-6-3)70-64(67)58-55-52-49-46-43-40-37-35-33-31-29-26-23-20-17-14-11-8-5-2/h16,19,25,28,61H,4-15,17-18,20-24,26-27,29-60H2,1-3H3/b19-16-,28-25-/t61-/m1/s1
InChIKey
VDGFLKKGIOYKDH-MBBOPVOTSA-N
Compound name
[(2R)-1-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-heptadecanoyloxypropan-2-yl] docosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

984.9085 Da
Monoisotopic Mass

27.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 985.91578 340.8
[M+Na]+ 1007.8977 343.6
[M-H]- 983.90122 321.4
[M+NH4]+ 1002.9423 348.3
[M+K]+ 1023.8717 355.6
[M+H-H2O]+ 967.90576 340.5
[M+HCOO]- 1029.9067 334.3
[M+CH3COO]- 1043.9224 333.6
[M+Na-2H]- 1005.8832 316.4
[M]+ 984.90795 343.5
[M]- 984.90905 343.5
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.