CID 131769047

Cl(18:2(9z,12z)/18:2(9z,12z)/20:4(5z,8z,11z,14z)/16:1(9z))

Structural Information

Molecular Formula
C81H140O17P2
SMILES
CCCCCC/C=C\CCCCCCCC(=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)CCCCCCC/C=C\C/C=C\CCCCC)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)O
InChI
InChI=1S/C81H140O17P2/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/h21-23,25-28,32-36,38-40,43,50,54,75-77,82H,5-20,24,29-31,37,41-42,44-49,51-53,55-74H2,1-4H3,(H,87,88)(H,89,90)/b25-21-,26-22-,27-23-,32-28-,36-33-,38-34-,39-35-,43-40-,54-50-/t75-,76-,77-/m1/s1
InChIKey
ARCRGUZTGVCSBZ-ZVULPFKISA-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-[(Z)-hexadec-9-enoyl]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

1446.9565 Da
Monoisotopic Mass

23.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1447.9638 428.5
[M+Na]+ 1469.9457 424.4
[M-H]- 1445.9492 422.8
[M+NH4]+ 1464.9903 447.7
[M+K]+ 1485.9197 439.7
[M+H-H2O]+ 1429.9538 410.1
[M+HCOO]- 1491.9547 410.6
[M+CH3COO]- 1505.9704 376.8
[M+Na-2H]- 1467.9312 393.3
[M]+ 1446.9560 451.5
[M]- 1446.9570 451.5
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.