CID 118702877

Cl(1'-[20:4(5z,8z,11z,14z)/16:0],3'-[16:0/18:0])

Structural Information

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

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

1429.0035 Da
Monoisotopic Mass

26.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1430.0108 431.3
[M+Na]+ 1451.9927 424.6
[M-H]- 1427.9962 422.3
[M+NH4]+ 1447.0373 449.2
[M+K]+ 1467.9667 441.5
[M+H-H2O]+ 1412.0008 412.7
[M+HCOO]- 1474.0017 410.1
[M+CH3COO]- 1488.0174 376.3
[M+Na-2H]- 1449.9782 394.4
[M]+ 1429.0030 454.4
[M]- 1429.0040 454.4
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.