CID 131768188

Cl(18:1(11z)/16:0/22:6(4z,7z,10z,13z,16z,19z)/16:0)

Structural Information

Molecular Formula
C81H144O17P2
SMILES
CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC/C=C\CCCCCC)COP(=O)(O)OC[C@@H](COP(=O)(O)OC[C@@H](COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)OC(=O)CCCCCCCCCCCCCCC)O
InChI
InChI=1S/C81H144O17P2/c1-5-9-13-17-21-25-29-33-35-36-37-38-40-44-46-50-54-58-62-66-79(84)92-72-77(98-81(86)68-64-60-56-52-48-42-32-28-24-20-16-12-8-4)74-96-100(89,90)94-70-75(82)69-93-99(87,88)95-73-76(97-80(85)67-63-59-55-51-47-41-31-27-23-19-15-11-7-3)71-91-78(83)65-61-57-53-49-45-43-39-34-30-26-22-18-14-10-6-2/h9,13,21,25-26,30,33,35,37-38,44,46,54,58,75-77,82H,5-8,10-12,14-20,22-24,27-29,31-32,34,36,39-43,45,47-53,55-57,59-74H2,1-4H3,(H,87,88)(H,89,90)/b13-9-,25-21-,30-26-,35-33-,38-37-,46-44-,58-54-/t75-,76+,77+/m0/s1
InChIKey
ZYPUHFXPOLJRNR-GGLFXGSGSA-N
Compound name
[(2R)-2-hexadecanoyloxy-3-[[(2S)-3-[[(2R)-2-hexadecanoyloxy-3-[(Z)-octadec-11-enoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropyl] (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

1450.9879 Da
Monoisotopic Mass

25.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1451.9952 431.3
[M+Na]+ 1473.9771 426.0
[M-H]- 1449.9806 423.9
[M+NH4]+ 1469.0217 450.0
[M+K]+ 1489.9511 442.3
[M+H-H2O]+ 1433.9852 412.8
[M+HCOO]- 1495.9861 411.8
[M+CH3COO]- 1510.0018 378.0
[M+Na-2H]- 1471.9626 395.2
[M]+ 1450.9874 454.7
[M]- 1450.9884 454.7
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.