CID 52926639

Pg(18:3(6z,9z,12z)/17:0)

Structural Information

Molecular Formula
C41H75O10P
SMILES
CCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC)COP(=O)(O)OC[C@H](CO)O
InChI
InChI=1S/C41H75O10P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-40(44)48-36-39(37-50-52(46,47)49-35-38(43)34-42)51-41(45)33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,22,24,38-39,42-43H,3-10,12,14-16,18,20-21,23,25-37H2,1-2H3,(H,46,47)/b13-11-,19-17-,24-22-/t38-,39+/m0/s1
InChIKey
JBTAAFALLGDSIA-UVOIFRNGSA-N
Compound name
[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-heptadecanoyloxypropyl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

758.50977 Da
Monoisotopic Mass

11.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 759.51705 280.9
[M+Na]+ 781.49899 281.2
[M-H]- 757.50249 273.1
[M+NH4]+ 776.54359 286.4
[M+K]+ 797.47293 284.1
[M+H-H2O]+ 741.50703 270.7
[M+HCOO]- 803.50797 278.8
[M+CH3COO]- 817.52362 282.2
[M+Na-2H]- 779.48444 258.9
[M]+ 758.50922 279.4
[M]- 758.51032 279.4
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.