CID 52926671

Pg(18:3(9z,12z,15z)/17:2(9z,12z))

Structural Information

Molecular Formula
C41H71O10P
SMILES
CCCC/C=C\C/C=C\CCCCCCCC(=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/C41H71O10P/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/h5,7,10-13,16-19,38-39,42-43H,3-4,6,8-9,14-15,20-37H2,1-2H3,(H,46,47)/b7-5-,12-10-,13-11-,18-16-,19-17-/t38-,39+/m0/s1
InChIKey
NGBHMLYLXKLMKL-DKXKKFHBSA-N
Compound name
[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

754.4785 Da
Monoisotopic Mass

9.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 755.48578 277.0
[M+Na]+ 777.46772 278.6
[M-H]- 753.47122 270.9
[M+NH4]+ 772.51232 283.2
[M+K]+ 793.44166 280.4
[M+H-H2O]+ 737.47576 267.0
[M+HCOO]- 799.47670 276.7
[M+CH3COO]- 813.49235 279.8
[M+Na-2H]- 775.45317 256.1
[M]+ 754.47795 275.1
[M]- 754.47905 275.1
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.