CID 131766977

Cl(16:0/16:1(9z)/16:1(9z)/22:6(4z,7z,10z,13z,16z,19z))

Structural Information

Molecular Formula
C79H138O17P2
SMILES
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](COP(=O)(O)OC[C@@H](COC(=O)CCCCCCC/C=C\CCCCCC)OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)O)OC(=O)CCCCCCC/C=C\CCCCCC
InChI
InChI=1S/C79H138O17P2/c1-5-9-13-17-21-25-29-33-34-35-36-37-38-42-46-50-54-58-62-66-79(84)96-75(70-90-77(82)64-60-56-52-48-44-40-31-27-23-19-15-11-7-3)72-94-98(87,88)92-68-73(80)67-91-97(85,86)93-71-74(95-78(83)65-61-57-53-49-45-41-32-28-24-20-16-12-8-4)69-89-76(81)63-59-55-51-47-43-39-30-26-22-18-14-10-6-2/h9,13,21,25,27-28,31-34,36-37,42,46,54,58,73-75,80H,5-8,10-12,14-20,22-24,26,29-30,35,38-41,43-45,47-53,55-57,59-72H2,1-4H3,(H,85,86)(H,87,88)/b13-9-,25-21-,31-27-,32-28-,34-33-,37-36-,46-42-,58-54-/t73-,74+,75+/m0/s1
InChIKey
KCKSEGSYLIGVNS-NHEVFZPHSA-N
Compound name
[(2R)-1-[[(2S)-3-[[(2R)-3-hexadecanoyloxy-2-[(Z)-hexadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1420.9409 Da
Monoisotopic Mass

23.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1421.9482 405.6
[M+Na]+ 1443.9301 403.8
[M+NH4]+ 1438.9747 417.3
[M+K]+ 1459.9041 412.6
[M-H]- 1419.9336 398.0
[M+Na-2H]- 1441.9156 397.4
[M]+ 1420.9404 406.9
[M]- 1420.9414 406.9
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.