CID 118702627

1'-[1-(9z,12z-octadecadienoyl)-2-(5z,8z,11z,14z-eicosatetraenoyl)-sn-glycero-3-phospho],3'-[1-hexadecanoyl-2-(9z,12z-octadecadienoyl)-sn-glycero-3-phospho]-sn-glycerol

Structural Information

Molecular Formula
C81H142O17P2
SMILES
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](COP(=O)(O)OC[C@@H](COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)O)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC
InChI
InChI=1S/C81H142O17P2/c1-5-9-13-17-21-25-29-33-36-37-40-44-48-52-56-60-64-68-81(86)98-77(72-92-79(84)66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2)74-96-100(89,90)94-70-75(82)69-93-99(87,88)95-73-76(71-91-78(83)65-61-57-53-49-45-41-32-28-24-20-16-12-8-4)97-80(85)67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3/h21-23,25-27,33-36,38-40,44,52,56,75-77,82H,5-20,24,28-32,37,41-43,45-51,53-55,57-74H2,1-4H3,(H,87,88)(H,89,90)/b25-21-,26-22-,27-23-,36-33-,38-34-,39-35-,44-40-,56-52-/t75-,76+,77+/m0/s1
InChIKey
WFBIJXWUMDDSQE-BEWXWBSBSA-N
Compound name
[(2R)-1-[[(2S)-3-[[(2R)-3-hexadecanoyloxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropan-2-yl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1448.9722 Da
Monoisotopic Mass

24.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1449.9795 410.8
[M+Na]+ 1471.9614 408.8
[M+NH4]+ 1467.0060 422.4
[M+K]+ 1487.9354 417.9
[M-H]- 1447.9649 402.6
[M+Na-2H]- 1469.9469 402.1
[M]+ 1448.9717 411.9
[M]- 1448.9727 411.9
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.