CID 131769248

Cl(20:4(5z,8z,11z,14z)/18:1(11z)/22:5(7z,10z,13z,16z,19z)/20:4(5z,8z,11z,14z))

Structural Information

Molecular Formula
C89H146O17P2
SMILES
CCCCCC/C=C\CCCCCCCCCC(=O)O[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)COP(=O)(O)OCC(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)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)O
InChI
InChI=1S/C89H146O17P2/c1-5-9-13-17-21-25-29-33-37-40-41-44-47-50-54-58-62-66-70-74-87(92)100-80-85(106-89(94)76-72-68-64-60-56-52-48-43-39-35-31-27-23-19-15-11-7-3)82-104-108(97,98)102-78-83(90)77-101-107(95,96)103-81-84(105-88(93)75-71-67-63-59-55-51-45-36-32-28-24-20-16-12-8-4)79-99-86(91)73-69-65-61-57-53-49-46-42-38-34-30-26-22-18-14-10-6-2/h9,13,21-23,25-28,32-35,37-39,41,44,46,48-50,52,54,57,60-61,64,83-85,90H,5-8,10-12,14-20,24,29-31,36,40,42-43,45,47,51,53,55-56,58-59,62-63,65-82H2,1-4H3,(H,95,96)(H,97,98)/b13-9-,25-21-,26-22-,27-23-,32-28-,37-33-,38-34-,39-35-,44-41-,49-46-,52-48-,54-50-,61-57-,64-60-/t83?,84-,85-/m1/s1
InChIKey
LPOAVGIUBFFEHF-LQBQGSJUSA-N
Compound name
[(2R)-3-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-2-[(Z)-octadec-11-enoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]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

1549.0035 Da
Monoisotopic Mass

24.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1550.0108 439.9
[M+Na]+ 1571.9927 437.7
[M-H]- 1547.9962 435.4
[M+NH4]+ 1567.0373 460.6
[M+K]+ 1587.9667 453.5
[M+H-H2O]+ 1532.0008 421.7
[M+HCOO]- 1594.0017 423.5
[M+CH3COO]- 1608.0174 387.3
[M+Na-2H]- 1569.9782 405.2
[M]+ 1549.0030 465.8
[M]- 1549.0040 465.8
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.