CID 52926696

Pg(18:4(6z,9z,12z,15z)/16:0)

Structural Information

Molecular Formula
C40H71O10P
SMILES
CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)COP(=O)(O)OC[C@H](CO)O
InChI
InChI=1S/C40H71O10P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-39(43)47-35-38(36-49-51(45,46)48-34-37(42)33-41)50-40(44)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,21,23,37-38,41-42H,3-4,6,8-10,12,14-16,19-20,22,24-36H2,1-2H3,(H,45,46)/b7-5-,13-11-,18-17-,23-21-/t37-,38+/m0/s1
InChIKey
OHFGPTPRMJDUKH-FHDIBYGZSA-N
Compound name
[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

742.4785 Da
Monoisotopic Mass

10.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 743.48578 275.7
[M+Na]+ 765.46772 276.8
[M-H]- 741.47122 269.1
[M+NH4]+ 760.51232 281.5
[M+K]+ 781.44166 278.7
[M+H-H2O]+ 725.47576 265.7
[M+HCOO]- 787.47670 274.9
[M+CH3COO]- 801.49235 278.4
[M+Na-2H]- 763.45317 254.6
[M]+ 742.47795 273.9
[M]- 742.47905 273.9
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.