CID 9546381

Tg(19:0/22:5/22:5)[iso3]

Structural Information

Molecular Formula
C66H108O6
SMILES
CCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C66H108O6/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/h7-8,10-11,16-17,19-20,25-26,28-29,33-36,41-42,44-45,63H,4-6,9,12-15,18,21-24,27,30-32,37-40,43,46-62H2,1-3H3/b10-7-,11-8-,19-16-,20-17-,28-25-,29-26-,35-33-,36-34-,44-41-,45-42-/t63-/m1/s1
InChIKey
RJVSTVKDAIQPSF-IOOHBTOFSA-N
Compound name
[(2R)-2-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-nonadecanoyloxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

996.8146 Da
Monoisotopic Mass

22.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 997.82188 331.7
[M+Na]+ 1019.8038 339.0
[M-H]- 995.80732 318.2
[M+NH4]+ 1014.8484 341.6
[M+K]+ 1035.7778 348.0
[M+H-H2O]+ 979.81186 331.6
[M+HCOO]- 1041.8128 331.2
[M+CH3COO]- 1055.8285 331.0
[M+Na-2H]- 1017.7893 310.5
[M]+ 996.81405 333.0
[M]- 996.81515 333.0
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.