CID 131766902

Cl(16:0/16:0/22:5(4z,7z,10z,13z,16z)/18:1(9z))

Structural Information

Molecular Formula
C81H146O17P2
SMILES
CCCCCCCCCCCCCCCC(=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\CCCCCCCC)O)OC(=O)CCCCCCCCCCCCCCC
InChI
InChI=1S/C81H146O17P2/c1-5-9-13-17-21-25-29-33-35-36-37-38-40-43-46-50-54-58-62-66-79(84)92-72-77(98-81(86)68-64-60-56-52-48-44-39-34-30-26-22-18-14-10-6-2)74-96-100(89,90)94-70-75(82)69-93-99(87,88)95-73-76(97-80(85)67-63-59-55-51-47-42-32-28-24-20-16-12-8-4)71-91-78(83)65-61-57-53-49-45-41-31-27-23-19-15-11-7-3/h21,25,33-35,37-39,43,46,54,58,75-77,82H,5-20,22-24,26-32,36,40-42,44-45,47-53,55-57,59-74H2,1-4H3,(H,87,88)(H,89,90)/b25-21-,35-33-,38-37-,39-34-,46-43-,58-54-/t75-,76+,77+/m0/s1
InChIKey
NXDYXKWUBXJYMU-MWCVWSPYSA-N
Compound name
[(2R)-3-[[(2S)-3-[[(2R)-2,3-di(hexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(Z)-octadec-9-enoyl]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

1453.0035 Da
Monoisotopic Mass

26.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1454.0108 432.8
[M+Na]+ 1475.9927 426.9
[M-H]- 1451.9962 424.6
[M+NH4]+ 1471.0373 451.2
[M+K]+ 1491.9667 443.6
[M+H-H2O]+ 1436.0008 414.2
[M+HCOO]- 1498.0017 412.5
[M+CH3COO]- 1512.0174 378.5
[M+Na-2H]- 1473.9782 396.3
[M]+ 1453.0030 456.4
[M]- 1453.0040 456.4
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.