CID 9546508

Tg(21:0/22:4/22:5)[iso6]

Structural Information

Molecular Formula
C68H114O6
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\CCCCC
InChI
InChI=1S/C68H114O6/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/h7,10,16-17,19-20,25-26,28-29,34-35,37-38,43-44,46-47,65H,4-6,8-9,11-15,18,21-24,27,30-33,36,39-42,45,48-64H2,1-3H3/b10-7-,19-16-,20-17-,28-25-,29-26-,37-34-,38-35-,46-43-,47-44-/t65-/m1/s1
InChIKey
OXXDIXKOEFLAPI-WFKWIMAPSA-N
Compound name
[(2R)-1-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-henicosanoyloxypropan-2-yl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1026.8616 Da
Monoisotopic Mass

24.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1027.8689 338.5
[M+Na]+ 1049.8508 344.9
[M-H]- 1025.8543 323.4
[M+NH4]+ 1044.8954 348.0
[M+K]+ 1065.8248 355.1
[M+H-H2O]+ 1009.8589 338.2
[M+HCOO]- 1071.8598 336.5
[M+CH3COO]- 1085.8755 336.7
[M+Na-2H]- 1047.8363 316.2
[M]+ 1026.8611 340.4
[M]- 1026.8621 340.4
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.