CID 131769715

Cl(22:5(7z,10z,13z,16z,19z)/22:6(4z,7z,10z,13z,16z,19z)/22:6(4z,7z,10z,13z,16z,19z)/18:1(9z))

Structural Information

Molecular Formula
C93H146O17P2
SMILES
CCCCCCCC/C=C\CCCCCCCC(=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)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
InChI
InChI=1S/C93H146O17P2/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/h9-11,13-15,21-23,25-27,33-39,43-49,53-54,56-58,60,65,68-69,72,87-89,94H,5-8,12,16-20,24,28-32,40-42,50-52,55,59,61-64,66-67,70-71,73-86H2,1-4H3,(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-,49-36-,57-53-,58-54-,60-56-,69-65-,72-68-/t87-,88-,89-/m1/s1
InChIKey
XWSWFPPTVXUHRX-LDICXQCHSA-N
Compound name
[(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[[(2R)-3-[[(2R)-3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-[(Z)-octadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropyl] (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

1597.0035 Da
Monoisotopic Mass

24.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1598.0108 444.3
[M+Na]+ 1619.9927 443.8
[M-H]- 1595.9962 441.6
[M+NH4]+ 1615.0373 466.1
[M+K]+ 1635.9667 459.1
[M+H-H2O]+ 1580.0008 426.3
[M+HCOO]- 1642.0017 429.7
[M+CH3COO]- 1656.0174 391.5
[M+Na-2H]- 1617.9782 410.4
[M]+ 1597.0030 471.3
[M]- 1597.0040 471.3
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.