CID 118702454

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

Structural Information

Molecular Formula
C79H146O17P2
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)CCCCCCCCCCCCCCC)O)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC
InChI
InChI=1S/C79H146O17P2/c1-5-9-13-17-21-25-29-33-36-40-43-47-51-55-59-63-76(81)89-69-74(95-78(83)65-61-57-53-49-45-39-32-28-24-20-16-12-8-4)71-93-97(85,86)91-67-73(80)68-92-98(87,88)94-72-75(96-79(84)66-62-58-54-50-46-42-38-35-31-27-23-19-15-11-7-3)70-90-77(82)64-60-56-52-48-44-41-37-34-30-26-22-18-14-10-6-2/h21,23,25,27,33,35-36,38,73-75,80H,5-20,22,24,26,28-32,34,37,39-72H2,1-4H3,(H,85,86)(H,87,88)/b25-21-,27-23-,36-33-,38-35-/t73-,74-,75-/m1/s1
InChIKey
JEUGEIPAPVTFJZ-GDXZSKLFSA-N
Compound name
[(2R)-3-[[(2R)-3-[[(2R)-2-hexadecanoyloxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] octadecanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1429.0035 Da
Monoisotopic Mass

26.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1430.0108 410.0
[M+Na]+ 1451.9927 406.5
[M+NH4]+ 1447.0373 421.4
[M+K]+ 1467.9667 416.2
[M-H]- 1427.9962 399.4
[M+Na-2H]- 1449.9782 400.4
[M]+ 1429.0030 410.1
[M]- 1429.0040 410.1
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.