CID 9546520

Tg(21:0/22:5/22:5)[iso3]

Structural Information

Molecular Formula
C68H112O6
SMILES
CCCCCCCCCCCCCCCCCCCCC(=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/C68H112O6/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/h7-8,10-11,16-17,19-20,25-26,28-29,34-35,37-38,43-44,46-47,65H,4-6,9,12-15,18,21-24,27,30-33,36,39-42,45,48-64H2,1-3H3/b10-7-,11-8-,19-16-,20-17-,28-25-,29-26-,37-34-,38-35-,46-43-,47-44-/t65-/m1/s1
InChIKey
QDGGNISFRFBSRW-SKOXEXFTSA-N
Compound name
[(2R)-2-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-henicosanoyloxypropyl] (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

1024.846 Da
Monoisotopic Mass

23.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1025.8533 337.0
[M+Na]+ 1047.8352 344.0
[M-H]- 1023.8387 322.7
[M+NH4]+ 1042.8798 346.8
[M+K]+ 1063.8092 353.7
[M+H-H2O]+ 1007.8433 336.7
[M+HCOO]- 1069.8442 335.8
[M+CH3COO]- 1083.8599 335.8
[M+Na-2H]- 1045.8207 315.2
[M]+ 1024.8455 338.6
[M]- 1024.8465 338.6
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.