CID 131769432

Cl(22:5(4z,7z,10z,13z,16z)/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)CC/C=C\C/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)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/h10-11,14-15,21-23,25-27,33-35,37-39,43-48,53-54,56-58,60,65,69,87-89,94H,5-9,12-13,16-20,24,28-32,36,40-42,49-52,55,59,61-64,66-68,70-86H2,1-4H3,(H,99,100)(H,101,102)/b14-10-,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-,69-65-/t87-,88+,89+/m0/s1
InChIKey
FNHQCMKFRZBAAH-YZHOJIQYSA-N
Compound name
[(2R)-3-[[(2R)-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] (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1603.0505 Da
Monoisotopic Mass

26.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1604.0578 446.9
[M+Na]+ 1626.0397 444.7
[M-H]- 1602.0432 441.8
[M+NH4]+ 1621.0843 467.8
[M+K]+ 1642.0137 461.4
[M+H-H2O]+ 1586.0478 428.7
[M+HCOO]- 1648.0487 430.0
[M+CH3COO]- 1662.0644 393.2
[M+Na-2H]- 1624.0252 411.8
[M]+ 1603.0500 474.6
[M]- 1603.0510 474.6
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.