CID 131769699
Cl(22:5(7z,10z,13z,16z,19z)/22:5(7z,10z,13z,16z,19z)/22:5(7z,10z,13z,16z,19z)/22:6(4z,7z,10z,13z,16z,19z))
Structural Information
- Molecular Formula
- C97H148O17P2
- SMILES
- CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](COP(=O)(O)OC[C@@H](COC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)O)OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
- InChI
- InChI=1S/C97H148O17P2/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-69-73-77-81-94(99)107-87-92(113-96(101)83-79-75-71-67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)89-111-115(103,104)109-85-91(98)86-110-116(105,106)112-90-93(114-97(102)84-80-76-72-68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4)88-108-95(100)82-78-74-70-66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2/h9-16,21-28,33-40,45-52,57-64,71,75,91-93,98H,5-8,17-20,29-32,41-44,53-56,65-70,72-74,76-90H2,1-4H3,(H,103,104)(H,105,106)/b13-9-,14-10-,15-11-,16-12-,25-21-,26-22-,27-23-,28-24-,37-33-,38-34-,39-35-,40-36-,49-45-,50-46-,51-47-,52-48-,61-57-,62-58-,63-59-,64-60-,75-71-/t91-,92-,93-/m1/s1
- InChIKey
- HAEWQWSPVARMJV-LCKCRNDOSA-N
- Compound name
- [(2R)-3-[[(2S)-3-[[(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 1648.0265 | 434.5 |
[M+Na]+ | 1670.0084 | 435.9 |
[M+NH4]+ | 1665.0530 | 446.8 |
[M+K]+ | 1685.9824 | 443.9 |
[M-H]- | 1646.0119 | 430.8 |
[M+Na-2H]- | 1667.9939 | 426.1 |
[M]+ | 1647.0187 | 438.0 |
[M]- | 1647.0197 | 438.0 |
Literature stripe
Patent stripe
No patent data available for this compound.