CID 9546543

Tg(21:0/22:6/22:6)[iso3]

Structural Information

Molecular Formula
C68H108O6
SMILES
CCCCCCCCCCCCCCCCCCCCC(=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/C68H108O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-58-61-67(70)73-64-65(63-72-66(69)60-57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)74-68(71)62-59-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h7-8,10-11,16-17,19-20,25-26,28-29,34-35,37-38,43-44,46-47,52-53,55-56,65H,4-6,9,12-15,18,21-24,27,30-33,36,39-42,45,48-51,54,57-64H2,1-3H3/b10-7-,11-8-,19-16-,20-17-,28-25-,29-26-,37-34-,38-35-,46-43-,47-44-,55-52-,56-53-/t65-/m1/s1
InChIKey
PIARVBOPLDCRHK-FYGGYCLQSA-N
Compound name
[(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-henicosanoyloxypropyl] (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

1020.8146 Da
Monoisotopic Mass

22.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1021.8219 334.2
[M+Na]+ 1043.8038 342.4
[M-H]- 1019.8073 321.6
[M+NH4]+ 1038.8484 344.7
[M+K]+ 1059.7778 351.2
[M+H-H2O]+ 1003.8119 334.0
[M+HCOO]- 1065.8128 334.7
[M+CH3COO]- 1079.8285 334.0
[M+Na-2H]- 1041.7893 313.3
[M]+ 1020.8141 335.4
[M]- 1020.8151 335.4
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.