CID 118702469

Cl(1'-[18:2(9z,12z)/16:0],3'-[20:0/16:0])

Structural Information

Molecular Formula
C79H150O17P2
SMILES
CCCCCCCCCCCCCCCCCCCC(=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)CCCCCCCCCCCCCCC)O)OC(=O)CCCCCCCCCCCCCCC
InChI
InChI=1S/C79H150O17P2/c1-5-9-13-17-21-25-29-33-35-36-38-42-44-48-52-56-60-64-77(82)90-70-75(96-79(84)66-62-58-54-50-46-40-32-28-24-20-16-12-8-4)72-94-98(87,88)92-68-73(80)67-91-97(85,86)93-71-74(95-78(83)65-61-57-53-49-45-39-31-27-23-19-15-11-7-3)69-89-76(81)63-59-55-51-47-43-41-37-34-30-26-22-18-14-10-6-2/h22,26,34,37,73-75,80H,5-21,23-25,27-33,35-36,38-72H2,1-4H3,(H,85,86)(H,87,88)/b26-22-,37-34-/t73-,74-,75-/m1/s1
InChIKey
CLGLQOQOULHFNE-SROLQZIESA-N
Compound name
[(2R)-2-hexadecanoyloxy-3-[[(2S)-3-[[(2R)-2-hexadecanoyloxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropyl] icosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1433.0348 Da
Monoisotopic Mass

27.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1434.0421 434.8
[M+Na]+ 1456.0240 426.9
[M-H]- 1432.0275 424.2
[M+NH4]+ 1451.0686 452.1
[M+K]+ 1471.9980 444.7
[M+H-H2O]+ 1416.0321 416.1
[M+HCOO]- 1478.0330 412.0
[M+CH3COO]- 1492.0487 377.4
[M+Na-2H]- 1454.0095 397.0
[M]+ 1433.0343 458.2
[M]- 1433.0353 458.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.