CID 131768364

Cl(18:1(11z)/18:1(9z)/20:4(5z,8z,11z,14z)/16:0)

Structural Information

Molecular Formula
C81H146O17P2
SMILES
CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)COP(=O)(O)OC[C@H](COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCC/C=C\CCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC)O
InChI
InChI=1S/C81H146O17P2/c1-5-9-13-17-21-25-29-33-36-37-40-43-46-50-54-58-62-66-79(84)92-71-76(97-80(85)67-63-59-55-51-47-41-32-28-24-20-16-12-8-4)73-95-99(87,88)93-69-75(82)70-94-100(89,90)96-74-77(98-81(86)68-64-60-56-52-48-44-39-35-31-27-23-19-15-11-7-3)72-91-78(83)65-61-57-53-49-45-42-38-34-30-26-22-18-14-10-6-2/h21,25-26,30,33,35-36,39-40,43,50,54,75-77,82H,5-20,22-24,27-29,31-32,34,37-38,41-42,44-49,51-53,55-74H2,1-4H3,(H,87,88)(H,89,90)/b25-21-,30-26-,36-33-,39-35-,43-40-,54-50-/t75-,76-,77-/m1/s1
InChIKey
NOELUQRQPGYWHX-ZDDVMFJNSA-N
Compound name
[(2R)-2-hexadecanoyloxy-3-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-2-[(Z)-octadec-9-enoyl]oxy-3-[(Z)-octadec-11-enoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1453.0035 Da
Monoisotopic Mass

25.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1454.010776 432.8
[M+Na]+ 1475.992718 426.9
[M-H]- 1451.996224 424.6
[M+NH4]+ 1471.037323 451.2
[M+K]+ 1491.966658 443.6
[M+H-H2O]+ 1436.000760 414.2
[M+HCOO]- 1498.001701 412.5
[M+CH3COO]- 1512.017351 378.5
[M+Na-2H]- 1473.978166 396.3
[M]+ 1453.00295142 456.4
[M]- 1453.00404858 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.