CID 9546439

Tg(19:0/22:6/22:6)[iso3]

Structural Information

Molecular Formula
C66H104O6
SMILES
CCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C66H104O6/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/h7-8,10-11,16-17,19-20,25-26,28-29,33-36,41-42,44-45,50-51,53-54,63H,4-6,9,12-15,18,21-24,27,30-32,37-40,43,46-49,52,55-62H2,1-3H3/b10-7-,11-8-,19-16-,20-17-,28-25-,29-26-,35-33-,36-34-,44-41-,45-42-,53-50-,54-51-/t63-/m1/s1
InChIKey
MYHPHKAALNXHEJ-UXBZRGTGSA-N
Compound name
[(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-nonadecanoyloxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

992.78326 Da
Monoisotopic Mass

21.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 993.79054 329.0
[M+Na]+ 1015.7725 337.5
[M-H]- 991.77598 317.1
[M+NH4]+ 1010.8171 339.5
[M+K]+ 1031.7464 345.5
[M+H-H2O]+ 975.78052 328.9
[M+HCOO]- 1037.7815 330.1
[M+CH3COO]- 1051.7971 329.2
[M+Na-2H]- 1013.7579 308.7
[M]+ 992.78271 329.9
[M]- 992.78381 329.9
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.