CID 131769245

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

Structural Information

Molecular Formula
C91H148O17P2
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)OC[C@@H](COP(=O)(O)OC[C@@H](COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)O
InChI
InChI=1S/C91H148O17P2/c1-5-9-13-17-21-25-29-33-37-40-42-45-49-52-56-60-64-68-72-76-89(94)102-82-87(108-91(96)78-74-70-66-62-58-54-50-46-43-41-38-34-30-26-22-18-14-10-6-2)84-106-110(99,100)104-80-85(92)79-103-109(97,98)105-83-86(107-90(95)77-73-69-65-61-57-53-47-36-32-28-24-20-16-12-8-4)81-101-88(93)75-71-67-63-59-55-51-48-44-39-35-31-27-23-19-15-11-7-3/h10,14,21-23,25-28,32-35,37-39,42-43,45-46,48,51-52,54,56,58-59,63-64,68,85-87,92H,5-9,11-13,15-20,24,29-31,36,40-41,44,47,49-50,53,55,57,60-62,65-67,69-84H2,1-4H3,(H,97,98)(H,99,100)/b14-10-,25-21-,26-22-,27-23-,32-28-,37-33-,38-34-,39-35-,45-42-,46-43-,51-48-,56-52-,58-54-,63-59-,68-64-/t85-,86+,87+/m0/s1
InChIKey
QZVBVLLUAFXUTO-YLZVFATGSA-N
Compound name
[(2R)-2-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-[hydroxy-[(2S)-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]oxypropyl] (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

1575.0192 Da
Monoisotopic Mass

24.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1576.0265 443.0
[M+Na]+ 1598.0084 441.1
[M-H]- 1574.0119 438.6
[M+NH4]+ 1593.0530 463.9
[M+K]+ 1613.9824 457.0
[M+H-H2O]+ 1558.0165 424.8
[M+HCOO]- 1620.0174 426.7
[M+CH3COO]- 1634.0331 390.0
[M+Na-2H]- 1595.9939 408.2
[M]+ 1575.0187 469.7
[M]- 1575.0197 469.7
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.