CID 52926685

Pg(18:3(9z,12z,15z)/22:0)

Structural Information

Molecular Formula
C46H85O10P
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)COP(=O)(O)OC[C@H](CO)O
InChI
InChI=1S/C46H85O10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-46(50)56-44(42-55-57(51,52)54-40-43(48)39-47)41-53-45(49)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,23,43-44,47-48H,3-5,7,9-11,13,15-17,19-22,24-42H2,1-2H3,(H,51,52)/b8-6-,14-12-,23-18-/t43-,44+/m0/s1
InChIKey
MAWGKHZKRMXGKE-LMGAJUDXSA-N
Compound name
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropan-2-yl] docosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

828.588 Da
Monoisotopic Mass

14.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 829.59528 296.7
[M+Na]+ 851.57722 297.0
[M+NH4]+ 846.62182 301.4
[M+K]+ 867.55116 299.6
[M-H]- 827.58072 286.4
[M+Na-2H]- 849.56267 294.4
[M]+ 828.58745 295.0
[M]- 828.58855 295.0
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.