CID 131769750
Cl(22:6(4z,7z,10z,13z,16z,19z)/18:1(11z)/22:6(4z,7z,10z,13z,16z,19z)/18:2(9z,12z))
Structural Information
- Molecular Formula
- C89H144O17P2
- SMILES
- CCCCCC/C=C\CCCCCCCCCC(=O)O[C@H](COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COP(=O)(O)OC[C@@H](COP(=O)(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)CCCCCCC/C=C\C/C=C\CCCCC)O
- InChI
- InChI=1S/C89H144O17P2/c1-5-9-13-17-21-25-29-33-37-39-41-43-47-49-53-57-61-65-69-73-86(91)99-79-84(105-88(93)75-71-67-63-59-55-51-45-35-31-27-23-19-15-11-7-3)81-103-107(95,96)101-77-83(90)78-102-108(97,98)104-82-85(106-89(94)76-72-68-64-60-56-52-46-36-32-28-24-20-16-12-8-4)80-100-87(92)74-70-66-62-58-54-50-48-44-42-40-38-34-30-26-22-18-14-10-6-2/h9-10,13-14,21-23,25-28,32-35,37-38,41-45,49-50,53-54,61-62,65-66,83-85,90H,5-8,11-12,15-20,24,29-31,36,39-40,46-48,51-52,55-60,63-64,67-82H2,1-4H3,(H,95,96)(H,97,98)/b13-9-,14-10-,25-21-,26-22-,27-23-,32-28-,37-33-,38-34-,43-41-,44-42-,45-35-,53-49-,54-50-,65-61-,66-62-/t83-,84-,85-/m1/s1
- InChIKey
- MBXYETRRJKXAQP-ZIFOZDPHSA-N
- Compound name
- [(2R)-3-[[(2S)-3-[[(2R)-3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(Z)-octadec-11-enoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 1547.9952 | 439.0 |
[M+Na]+ | 1569.9771 | 437.3 |
[M-H]- | 1545.9806 | 435.3 |
[M+NH4]+ | 1565.0217 | 459.9 |
[M+K]+ | 1585.9511 | 452.6 |
[M+H-H2O]+ | 1529.9852 | 420.8 |
[M+HCOO]- | 1591.9861 | 423.3 |
[M+CH3COO]- | 1606.0018 | 386.7 |
[M+Na-2H]- | 1567.9626 | 404.6 |
[M]+ | 1546.9874 | 464.6 |
[M]- | 1546.9884 | 464.6 |
Literature stripe
Patent stripe
No patent data available for this compound.