CID 131769751

Cl(22:6(4z,7z,10z,13z,16z,19z)/18:1(11z)/22:6(4z,7z,10z,13z,16z,19z)/20:4(5z,8z,11z,14z))

Structural Information

Molecular Formula
C91H144O17P2
SMILES
CCCCCC/C=C\CCCCCCCCCC(=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)CC/C=C\C/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/C91H144O17P2/c1-5-9-13-17-21-25-29-33-37-40-42-45-48-51-55-59-63-67-71-75-88(93)101-81-86(107-90(95)77-73-69-65-61-57-53-47-36-32-28-24-20-16-12-8-4)83-105-109(97,98)103-79-85(92)80-104-110(99,100)106-84-87(108-91(96)78-74-70-66-62-58-54-50-44-39-35-31-27-23-19-15-11-7-3)82-102-89(94)76-72-68-64-60-56-52-49-46-43-41-38-34-30-26-22-18-14-10-6-2/h9-10,13-14,21-23,25-28,32-35,37-39,42-43,45-46,50-52,54-56,62-64,66-68,85-87,92H,5-8,11-12,15-20,24,29-31,36,40-41,44,47-49,53,57-61,65,69-84H2,1-4H3,(H,97,98)(H,99,100)/b13-9-,14-10-,25-21-,26-22-,27-23-,32-28-,37-33-,38-34-,39-35-,45-42-,46-43-,54-50-,55-51-,56-52-,66-62-,67-63-,68-64-/t85-,86+,87+/m0/s1
InChIKey
WVPIAUVKBVLRRJ-CEZJALALSA-N
Compound name
[(2R)-3-[[(2S)-3-[[(2R)-3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(Z)-octadec-11-enoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1570.9879 Da
Monoisotopic Mass

23.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1571.9952 425.2
[M+Na]+ 1593.9771 425.8
[M+NH4]+ 1589.0217 437.3
[M+K]+ 1609.9511 434.1
[M-H]- 1569.9806 420.5
[M+Na-2H]- 1591.9626 417.0
[M]+ 1570.9874 428.1
[M]- 1570.9884 428.1
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.