CID 9545681

Tg(17:0/22:3/22:3)[iso3]

Structural Information

Molecular Formula
C64H112O6
SMILES
CCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCC/C=C\C/C=C\C/C=C\CCCCC)OC(=O)CCCCCCCC/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C64H112O6/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/h16-17,19-20,25-26,28-29,32-35,61H,4-15,18,21-24,27,30-31,36-60H2,1-3H3/b19-16-,20-17-,28-25-,29-26-,34-32-,35-33-/t61-/m1/s1
InChIKey
GJLFDNRFPVLZNE-BNAHWKKFSA-N
Compound name
[(2R)-2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-heptadecanoyloxypropyl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

976.8459 Da
Monoisotopic Mass

24.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 977.85318 332.8
[M+Na]+ 999.83512 338.1
[M-H]- 975.83862 316.7
[M+NH4]+ 994.87972 341.5
[M+K]+ 1015.8091 348.1
[M+H-H2O]+ 959.84316 332.7
[M+HCOO]- 1021.8441 329.7
[M+CH3COO]- 1035.8598 330.0
[M+Na-2H]- 997.82057 310.4
[M]+ 976.84535 334.7
[M]- 976.84645 334.7
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.