CID 118702489

Cl(1'-[18:2(9z,12z)/18:0],3'-[18:0/18:1(9z)])

Structural Information

Molecular Formula
C81H152O17P2
SMILES
CCCCCCCCCCCCCCCCCC(=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)CCCCCCCCCCCCCCCCC)O)OC(=O)CCCCCCC/C=C\CCCCCCCC
InChI
InChI=1S/C81H152O17P2/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-78(83)91-71-76(97-80(85)67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)73-95-99(87,88)93-69-75(82)70-94-100(89,90)96-74-77(98-81(86)68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4)72-92-79(84)66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2/h21,25,33,36-37,40,75-77,82H,5-20,22-24,26-32,34-35,38-39,41-74H2,1-4H3,(H,87,88)(H,89,90)/b25-21-,37-33-,40-36-/t75-,76-,77-/m1/s1
InChIKey
PNQZMVSNKHBVJZ-RFIPXLLYSA-N
Compound name
[(2R)-3-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-octadecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] octadecanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1459.0505 Da
Monoisotopic Mass

27.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1460.0578 415.8
[M+Na]+ 1482.0397 411.8
[M+NH4]+ 1477.0843 427.1
[M+K]+ 1498.0137 422.0
[M-H]- 1458.0432 404.0
[M+Na-2H]- 1480.0252 405.4
[M]+ 1459.0500 415.6
[M]- 1459.0510 415.6
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.