CID 131769627

Cl(22:5(7z,10z,13z,16z,19z)/18:0/22:5(7z,10z,13z,16z,19z)/22:5(7z,10z,13z,16z,19z))

Structural Information

Molecular Formula
C93H152O17P2
SMILES
CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCC/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)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\C/C=C\CC)O
InChI
InChI=1S/C93H152O17P2/c1-5-9-13-17-21-25-29-33-37-40-43-46-50-53-57-61-65-69-73-77-90(95)103-83-88(109-92(97)79-75-71-67-63-59-55-49-36-32-28-24-20-16-12-8-4)85-107-111(99,100)105-81-87(94)82-106-112(101,102)108-86-89(110-93(98)80-76-72-68-64-60-56-52-48-45-42-39-35-31-27-23-19-15-11-7-3)84-104-91(96)78-74-70-66-62-58-54-51-47-44-41-38-34-30-26-22-18-14-10-6-2/h9-11,13-15,21-23,25-27,33-35,37-39,43-48,53-54,56-58,60,87-89,94H,5-8,12,16-20,24,28-32,36,40-42,49-52,55,59,61-86H2,1-4H3,(H,99,100)(H,101,102)/b13-9-,14-10-,15-11-,25-21-,26-22-,27-23-,37-33-,38-34-,39-35-,46-43-,47-44-,48-45-,57-53-,58-54-,60-56-/t87-,88+,89+/m0/s1
InChIKey
VQCBPAMNGWIAMI-QTLUEDHDSA-N
Compound name
[(2R)-3-[[(2S)-3-[[(2R)-2,3-bis[[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy]propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-octadecanoyloxypropyl] (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

1603.0505 Da
Monoisotopic Mass

25.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1604.0578 432.6
[M+Na]+ 1626.0397 432.2
[M+NH4]+ 1621.0843 444.4
[M+K]+ 1642.0137 441.3
[M-H]- 1602.0432 425.9
[M+Na-2H]- 1624.0252 423.2
[M]+ 1603.0500 434.9
[M]- 1603.0510 434.9
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.