CID 52929799

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

Structural Information

Molecular Formula
C81H142O21P2
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)OO)O)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC
InChI
InChI=1S/C81H142O21P2/c1-5-9-13-15-17-19-21-23-25-27-29-35-41-47-55-63-78(83)93-69-76(99-80(85)65-57-49-43-36-30-28-26-24-22-20-18-16-14-10-6-2)71-97-103(89,90)95-67-73(82)68-96-104(91,92)98-72-77(100-81(86)66-58-50-44-38-32-34-40-46-54-62-75(102-88)60-52-12-8-4)70-94-79(84)64-56-48-42-37-31-33-39-45-53-61-74(101-87)59-51-11-7-3/h17-20,23-26,39-40,45-46,53-54,61-62,73-77,82,87-88H,5-16,21-22,27-38,41-44,47-52,55-60,63-72H2,1-4H3,(H,89,90)(H,91,92)/b19-17-,20-18-,25-23-,26-24-,45-39-,46-40-,61-53+,62-54+/t73-,74?,75?,76+,77+/m0/s1
InChIKey
ZIHSFBWBYJWYGW-IFZFSJJHSA-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,11E)-13-hydroperoxyoctadeca-9,11-dienoyl]oxypropyl] (9Z,11E)-13-hydroperoxyoctadeca-9,11-dienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1512.9519 Da
Monoisotopic Mass

21.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1513.9592 455.2
[M+Na]+ 1535.9411 447.6
[M-H]- 1511.9446 451.9
[M+NH4]+ 1530.9857 474.7
[M+K]+ 1551.9151 463.2
[M+H-H2O]+ 1495.9492 435.8
[M+HCOO]- 1557.9501 427.1
[M+CH3COO]- 1571.9658 376.1
[M+Na-2H]- 1533.9266 417.0
[M]+ 1512.9514 485.7
[M]- 1512.9524 485.7
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.