CID 131769133

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

Structural Information

Molecular Formula
C87H144O17P2
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)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)O)OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C87H144O17P2/c1-5-9-13-17-21-25-29-33-37-39-40-42-46-50-54-58-62-66-70-74-87(92)104-83(77-97-84(89)71-67-63-59-55-51-47-43-35-31-27-23-19-15-11-7-3)80-102-106(95,96)100-76-81(88)75-99-105(93,94)101-79-82(103-86(91)73-69-65-61-57-53-49-44-36-32-28-24-20-16-12-8-4)78-98-85(90)72-68-64-60-56-52-48-45-41-38-34-30-26-22-18-14-10-6-2/h9,13,21-28,33-38,40,42-45,48,50,54,56,60,81-83,88H,5-8,10-12,14-20,29-32,39,41,46-47,49,51-53,55,57-59,61-80H2,1-4H3,(H,93,94)(H,95,96)/b13-9-,25-21-,26-22-,27-23-,28-24-,37-33-,38-34-,42-40-,43-35-,44-36-,48-45-,54-50-,60-56-/t81-,82-,83-/m1/s1
InChIKey
JSLLYDXSRSMROJ-KKMNNGOGSA-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-[(9Z,12Z)-octadeca-9,12-dienoyl]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

1522.9879 Da
Monoisotopic Mass

23.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1523.9952 420.3
[M+Na]+ 1545.9771 419.7
[M+NH4]+ 1541.0217 432.0
[M+K]+ 1561.9511 428.4
[M-H]- 1521.9806 413.9
[M+Na-2H]- 1543.9626 411.7
[M]+ 1522.9874 422.3
[M]- 1522.9884 422.3
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.