CID 131769073

Cl(18:2(9z,12z)/18:2(9z,12z)/22:6(4z,7z,10z,13z,16z,19z)/16:1(9z))

Structural Information

Molecular Formula
C83H140O17P2
SMILES
CCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)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/C83H140O17P2/c1-5-9-13-17-21-25-29-33-36-37-38-39-42-45-48-52-56-60-64-68-81(86)94-73-78(99-82(87)69-65-61-57-53-49-43-32-28-24-20-16-12-8-4)75-97-101(89,90)95-71-77(84)72-96-102(91,92)98-76-79(100-83(88)70-66-62-58-54-50-46-41-35-31-27-23-19-15-11-7-3)74-93-80(85)67-63-59-55-51-47-44-40-34-30-26-22-18-14-10-6-2/h9,13,21-23,25-28,32-36,38-41,45,48,56,60,77-79,84H,5-8,10-12,14-20,24,29-31,37,42-44,46-47,49-55,57-59,61-76H2,1-4H3,(H,89,90)(H,91,92)/b13-9-,25-21-,26-22-,27-23-,32-28-,36-33-,39-38-,40-34-,41-35-,48-45-,60-56-/t77-,78-,79-/m1/s1
InChIKey
SNKLULQOEMRPMT-ZEUZEHMZSA-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] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1470.9565 Da
Monoisotopic Mass

23.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1471.9638 412.5
[M+Na]+ 1493.9457 411.5
[M+NH4]+ 1488.9903 424.2
[M+K]+ 1509.9197 420.1
[M-H]- 1469.9492 405.8
[M+Na-2H]- 1491.9312 404.2
[M]+ 1470.9560 414.3
[M]- 1470.9570 414.3
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.