CID 131766910

Cl(16:0/16:0/22:5(7z,10z,13z,16z,19z)/16:1(9z))

Structural Information

Molecular Formula
C79H142O17P2
SMILES
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](COP(=O)(O)OC[C@@H](COC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)OC(=O)CCCCCCC/C=C\CCCCCC)O)OC(=O)CCCCCCCCCCCCCCC
InChI
InChI=1S/C79H142O17P2/c1-5-9-13-17-21-25-29-33-34-35-36-37-38-42-44-48-52-56-60-64-77(82)90-70-75(96-79(84)66-62-58-54-50-46-41-32-28-24-20-16-12-8-4)72-94-98(87,88)92-68-73(80)67-91-97(85,86)93-71-74(95-78(83)65-61-57-53-49-45-40-31-27-23-19-15-11-7-3)69-89-76(81)63-59-55-51-47-43-39-30-26-22-18-14-10-6-2/h9,13,21,25,28,32-34,36-37,42,44,73-75,80H,5-8,10-12,14-20,22-24,26-27,29-31,35,38-41,43,45-72H2,1-4H3,(H,85,86)(H,87,88)/b13-9-,25-21-,32-28-,34-33-,37-36-,44-42-/t73-,74+,75+/m0/s1
InChIKey
XLEJJWABSPKJPQ-OISSKPBRSA-N
Compound name
[(2R)-3-[[(2S)-3-[[(2R)-2,3-di(hexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(Z)-hexadec-9-enoyl]oxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1424.9722 Da
Monoisotopic Mass

24.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1425.9795 407.9
[M+Na]+ 1447.9614 405.2
[M+NH4]+ 1443.0060 419.4
[M+K]+ 1463.9354 414.5
[M-H]- 1423.9649 398.8
[M+Na-2H]- 1445.9469 399.0
[M]+ 1424.9717 408.6
[M]- 1424.9727 408.6
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.