CID 131769068

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

Structural Information

Molecular Formula
C89H146O17P2
SMILES
CCCCC/C=C\C/C=C\CCCCCCCC(=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\CCCCC)O)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC
InChI
InChI=1S/C89H146O17P2/c1-5-9-13-17-21-25-29-33-37-39-41-43-47-50-54-58-62-66-70-74-87(92)100-80-85(106-89(94)76-72-68-64-60-56-52-48-44-42-40-38-34-30-26-22-18-14-10-6-2)82-104-108(97,98)102-78-83(90)77-101-107(95,96)103-81-84(105-88(93)75-71-67-63-59-55-51-46-36-32-28-24-20-16-12-8-4)79-99-86(91)73-69-65-61-57-53-49-45-35-31-27-23-19-15-11-7-3/h9,13,21-28,33-38,41-46,50,52,54,56,64,68,83-85,90H,5-8,10-12,14-20,29-32,39-40,47-49,51,53,55,57-63,65-67,69-82H2,1-4H3,(H,95,96)(H,97,98)/b13-9-,25-21-,26-22-,27-23-,28-24-,37-33-,38-34-,43-41-,44-42-,45-35-,46-36-,54-50-,56-52-,68-64-/t83-,84+,85+/m0/s1
InChIKey
BHJXYOQNCLDHRR-AEYSYFKWSA-N
Compound name
[(2R)-1-[[(2S)-3-[[(2R)-2,3-bis[[(9Z,12Z)-octadeca-9,12-dienoyl]oxy]propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxypropan-2-yl] (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

1549.0035 Da
Monoisotopic Mass

24.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1550.0108 424.1
[M+Na]+ 1571.9927 423.7
[M+NH4]+ 1567.0373 435.9
[M+K]+ 1587.9667 432.4
[M-H]- 1547.9962 417.8
[M+Na-2H]- 1569.9782 415.3
[M]+ 1549.0030 426.3
[M]- 1549.0040 426.3
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.