CID 131769273

Cl(20:4(5z,8z,11z,14z)/18:2(9z,12z)/20:4(5z,8z,11z,14z)/22:5(7z,10z,13z,16z,19z))

Structural Information

Molecular Formula
C89H144O17P2
SMILES
CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)COP(=O)(O)OC[C@@H](COP(=O)(O)OC[C@@H](COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)O
InChI
InChI=1S/C89H144O17P2/c1-5-9-13-17-21-25-29-33-37-40-41-44-48-52-56-60-64-68-72-76-89(94)106-85(80-100-87(92)74-70-66-62-58-54-50-47-43-39-35-31-27-23-19-15-11-7-3)82-104-108(97,98)102-78-83(90)77-101-107(95,96)103-81-84(105-88(93)75-71-67-63-59-55-51-45-36-32-28-24-20-16-12-8-4)79-99-86(91)73-69-65-61-57-53-49-46-42-38-34-30-26-22-18-14-10-6-2/h9,13,21-28,33-39,41,44-47,49-50,52,56-58,61-62,83-85,90H,5-8,10-12,14-20,29-32,40,42-43,48,51,53-55,59-60,63-82H2,1-4H3,(H,95,96)(H,97,98)/b13-9-,25-21-,26-22-,27-23-,28-24-,37-33-,38-34-,39-35-,44-41-,45-36-,49-46-,50-47-,56-52-,61-57-,62-58-/t83-,84+,85+/m0/s1
InChIKey
JRWDVVBYXIDCOS-OIZJMXHMSA-N
Compound name
[(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropan-2-yl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1546.9879 Da
Monoisotopic Mass

23.5
XlogP (predicted)

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
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.