CID 9546514
Tg(21:0/22:2/22:6)[iso6]
Structural Information
- Molecular Formula
- C68H116O6
- 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)CCCCCCCCCCC/C=C\C/C=C\CCCCC
- InChI
- InChI=1S/C68H116O6/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/h7,10,16-17,19-20,25-26,28-29,34,37,43,46,52,55,65H,4-6,8-9,11-15,18,21-24,27,30-33,35-36,38-42,44-45,47-51,53-54,56-64H2,1-3H3/b10-7-,19-16-,20-17-,28-25-,29-26-,37-34-,46-43-,55-52-/t65-/m1/s1
- InChIKey
- JMYIYEGSPKMBJI-ZMBODSNESA-N
- Compound name
- [(2R)-1-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-henicosanoyloxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 1029.8845 | 340.1 |
[M+Na]+ | 1051.8664 | 345.9 |
[M-H]- | 1027.8699 | 324.2 |
[M+NH4]+ | 1046.9110 | 349.3 |
[M+K]+ | 1067.8404 | 356.6 |
[M+H-H2O]+ | 1011.8745 | 339.7 |
[M+HCOO]- | 1073.8754 | 337.3 |
[M+CH3COO]- | 1087.8911 | 337.6 |
[M+Na-2H]- | 1049.8519 | 317.4 |
[M]+ | 1028.8767 | 342.2 |
[M]- | 1028.8777 | 342.2 |
Literature stripe
No literature data available for this compound.
Patent stripe
No patent data available for this compound.