CID 52926674

Pg(18:3(9z,12z,15z)/18:3(6z,9z,12z))

Structural Information

Molecular Formula
C42H71O10P
SMILES
CCCCC/C=C\C/C=C\C/C=C\CCCCC(=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/C42H71O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(45)49-37-40(38-51-53(47,48)50-36-39(44)35-43)52-42(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-20,24,26,39-40,43-44H,3-4,6,8-10,15-16,21-23,25,27-38H2,1-2H3,(H,47,48)/b7-5-,13-11-,14-12-,19-17-,20-18-,26-24-/t39-,40+/m0/s1
InChIKey
NRMAAXFTMGOMBX-ZRQQEKEJSA-N
Compound name
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropan-2-yl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

766.4785 Da
Monoisotopic Mass

9.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 767.48578 277.3
[M+Na]+ 789.46772 279.5
[M+NH4]+ 784.51232 282.2
[M+K]+ 805.44166 280.8
[M-H]- 765.47122 270.7
[M+Na-2H]- 787.45317 277.6
[M]+ 766.47795 276.8
[M]- 766.47905 276.8
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.