CID 131767821

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

Structural Information

Molecular Formula
C79H140O17P2
SMILES
CCCCCC/C=C\CCCCCCCCCC(=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\CCCCCC)OC(=O)CCCCCCC/C=C\CCCCCC)O
InChI
InChI=1S/C79H140O17P2/c1-5-9-13-17-21-25-29-33-35-36-38-41-44-48-52-56-60-64-77(82)90-70-75(96-79(84)66-62-58-54-50-46-42-37-34-30-26-22-18-14-10-6-2)72-94-98(87,88)92-68-73(80)67-91-97(85,86)93-71-74(95-78(83)65-61-57-53-49-45-40-32-28-24-20-16-12-8-4)69-89-76(81)63-59-55-51-47-43-39-31-27-23-19-15-11-7-3/h21,25-28,30-33,35,38,41,48,52,73-75,80H,5-20,22-24,29,34,36-37,39-40,42-47,49-51,53-72H2,1-4H3,(H,85,86)(H,87,88)/b25-21-,30-26-,31-27-,32-28-,35-33-,41-38-,52-48-/t73-,74+,75+/m0/s1
InChIKey
NPXFZQCKCQLGKQ-VAKDWXNYSA-N
Compound name
[(2R)-3-[[(2S)-3-[[(2R)-2,3-bis[[(Z)-hexadec-9-enoyl]oxy]propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(Z)-octadec-11-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

1422.9565 Da
Monoisotopic Mass

23.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1423.9638 406.8
[M+Na]+ 1445.9457 404.6
[M+NH4]+ 1440.9903 418.4
[M+K]+ 1461.9197 413.5
[M-H]- 1421.9492 398.4
[M+Na-2H]- 1443.9312 398.2
[M]+ 1422.9560 407.8
[M]- 1422.9570 407.8
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.