CID 52929798

Cl(1'-[18:2(9z,11e)(13ooh)/18:2(9z,12z)],3'- [18:2(9z,12z)/18:2(9z,12z)])

Structural Information

Molecular Formula
C81H142O19P2
SMILES
CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](COP(=O)(O)OC[C@@H](COC(=O)CCCCCCC/C=C\C=C\C(CCCCC)OO)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)O)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC
InChI
InChI=1S/C81H142O19P2/c1-5-9-13-16-19-22-25-28-31-34-37-42-47-52-58-64-78(83)92-70-76(98-80(85)66-60-54-49-43-38-35-32-29-26-23-20-17-14-10-6-2)72-96-101(88,89)94-68-74(82)69-95-102(90,91)97-73-77(99-81(86)67-61-55-50-44-39-36-33-30-27-24-21-18-15-11-7-3)71-93-79(84)65-59-53-48-45-40-41-46-51-57-63-75(100-87)62-56-12-8-4/h19-24,28-33,46,51,57,63,74-77,82,87H,5-18,25-27,34-45,47-50,52-56,58-62,64-73H2,1-4H3,(H,88,89)(H,90,91)/b22-19-,23-20-,24-21-,31-28-,32-29-,33-30-,51-46-,63-57+/t74-,75?,76+,77+/m0/s1
InChIKey
FXMDXAUMXVVVOP-BFMZYDRASA-N
Compound name
[(2R)-3-[[(2S)-3-[[(2R)-2,3-bis[[(9Z,12Z)-octadeca-9,12-dienoyl]oxy]propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9Z,11E)-13-hydroperoxyoctadeca-9,11-dienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1480.962 Da
Monoisotopic Mass

22.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1481.9693 441.9
[M+Na]+ 1503.9512 435.8
[M-H]- 1479.9547 437.1
[M+NH4]+ 1498.9958 461.2
[M+K]+ 1519.9252 451.5
[M+H-H2O]+ 1463.9593 423.0
[M+HCOO]- 1525.9602 418.5
[M+CH3COO]- 1539.9759 376.8
[M+Na-2H]- 1501.9367 405.0
[M]+ 1480.9615 468.6
[M]- 1480.9625 468.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.