CID 131768682

Cl(18:1(9z)/16:1(9z)/22:5(4z,7z,10z,13z,16z)/16:1(9z))

Structural Information

Molecular Formula
C81H142O17P2
SMILES
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](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\CCCCC)OC(=O)CCCCCCC/C=C\CCCCCC)O)OC(=O)CCCCCCC/C=C\CCCCCC
InChI
InChI=1S/C81H142O17P2/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/h21,25,27-28,31-35,37-39,44,46,54,58,75-77,82H,5-20,22-24,26,29-30,36,40-43,45,47-53,55-57,59-74H2,1-4H3,(H,87,88)(H,89,90)/b25-21-,31-27-,32-28-,35-33-,38-37-,39-34-,46-44-,58-54-/t75-,76+,77+/m0/s1
InChIKey
QUWLWOXMCZIZIA-YFLPUDHWSA-N
Compound name
[(2R)-2-[(Z)-hexadec-9-enoyl]oxy-3-[[(2S)-3-[[(2R)-2-[(Z)-hexadec-9-enoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropyl] (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1448.9722 Da
Monoisotopic Mass

24.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1449.9795 429.9
[M+Na]+ 1471.9614 425.2
[M-H]- 1447.9649 423.3
[M+NH4]+ 1467.0060 448.8
[M+K]+ 1487.9354 441.0
[M+H-H2O]+ 1431.9695 411.4
[M+HCOO]- 1493.9704 411.2
[M+CH3COO]- 1507.9861 377.4
[M+Na-2H]- 1469.9469 394.2
[M]+ 1448.9717 453.0
[M]- 1448.9727 453.0
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.