CID 52927082

Pg(22:6(4z,7z,10z,13z,16z,19z)/12:0)

Structural Information

Molecular Formula
C40H67O10P
SMILES
CCCCCCCCCCCC(=O)O[C@H](COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COP(=O)(O)OC[C@H](CO)O
InChI
InChI=1S/C40H67O10P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-24-25-27-29-31-39(43)47-35-38(36-49-51(45,46)48-34-37(42)33-41)50-40(44)32-30-28-26-23-12-10-8-6-4-2/h5,7,11,13,15-16,18-19,21-22,25,27,37-38,41-42H,3-4,6,8-10,12,14,17,20,23-24,26,28-36H2,1-2H3,(H,45,46)/b7-5-,13-11-,16-15-,19-18-,22-21-,27-25-/t37-,38+/m0/s1
InChIKey
BTHABFDJGFMGDD-HLXMLSEHSA-N
Compound name
[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-dodecanoyloxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

738.4472 Da
Monoisotopic Mass

9.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 739.45448 272.0
[M+Na]+ 761.43642 274.4
[M-H]- 737.43992 267.1
[M+NH4]+ 756.48102 278.5
[M+K]+ 777.41036 275.3
[M+H-H2O]+ 721.44446 262.1
[M+HCOO]- 783.44540 272.9
[M+CH3COO]- 797.46105 276.0
[M+Na-2H]- 759.42187 252.0
[M]+ 738.44665 269.8
[M]- 738.44775 269.8
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.