CID 52927053

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

Structural Information

Molecular Formula
C41H73O10P
SMILES
CCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)COP(=O)(O)OC[C@H](CO)O
InChI
InChI=1S/C41H73O10P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-25-26-28-30-32-40(44)48-36-39(37-50-52(46,47)49-35-38(43)34-42)51-41(45)33-31-29-27-24-14-12-10-8-6-4-2/h11,13,16-17,19-20,22-23,38-39,42-43H,3-10,12,14-15,18,21,24-37H2,1-2H3,(H,46,47)/b13-11-,17-16-,20-19-,23-22-/t38-,39+/m0/s1
InChIKey
NKZDGNIWWBPHCU-CYUQVOCRSA-N
Compound name
[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-tridecanoyloxypropyl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

756.49414 Da
Monoisotopic Mass

10.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 757.50142 278.9
[M+Na]+ 779.48336 279.9
[M-H]- 755.48686 271.9
[M+NH4]+ 774.52796 284.7
[M+K]+ 795.45730 282.2
[M+H-H2O]+ 739.49140 268.8
[M+HCOO]- 801.49234 277.7
[M+CH3COO]- 815.50799 281.0
[M+Na-2H]- 777.46881 257.5
[M]+ 756.49359 277.2
[M]- 756.49469 277.2
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.