CID 131769315

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

Structural Information

Molecular Formula
C91H142O17P2
SMILES
CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](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)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C91H142O17P2/c1-5-9-13-17-21-25-29-33-37-41-42-46-48-52-56-60-64-68-72-76-89(94)102-82-87(108-91(96)78-74-70-66-62-58-54-50-45-40-36-32-28-24-20-16-12-8-4)84-106-110(99,100)104-80-85(92)79-103-109(97,98)105-83-86(107-90(95)77-73-69-65-61-57-53-49-44-39-35-31-27-23-19-15-11-7-3)81-101-88(93)75-71-67-63-59-55-51-47-43-38-34-30-26-22-18-14-10-6-2/h9,13,21-28,33-40,42,46-47,49-54,56,59,61-66,68,85-87,92H,5-8,10-12,14-20,29-32,41,43-45,48,55,57-58,60,67,69-84H2,1-4H3,(H,97,98)(H,99,100)/b13-9-,25-21-,26-22-,27-23-,28-24-,37-33-,38-34-,39-35-,40-36-,46-42-,51-47-,53-49-,54-50-,56-52-,63-59-,65-61-,66-62-,68-64-/t85-,86+,87+/m0/s1
InChIKey
SMRRENCMBNKBGV-MRAWGFADSA-N
Compound name
[(2R)-3-[[(2S)-3-[[(2R)-2,3-bis[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy]propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]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

1568.9722 Da
Monoisotopic Mass

22.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1569.9795 423.9
[M+Na]+ 1591.9614 424.8
[M+NH4]+ 1587.0060 436.0
[M+K]+ 1607.9354 432.8
[M-H]- 1567.9649 419.8
[M+Na-2H]- 1589.9469 416.0
[M]+ 1568.9717 427.0
[M]- 1568.9727 427.0
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.