CID 52927124

Pg(20:4(5z,8z,11z,14z)/16:0)

Structural Information

Molecular Formula
C42H75O10P
SMILES
CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)COP(=O)(O)OC[C@H](CO)O
InChI
InChI=1S/C42H75O10P/c1-3-5-7-9-11-13-15-17-18-19-20-22-23-25-27-29-31-33-41(45)49-37-40(38-51-53(47,48)50-36-39(44)35-43)52-42(46)34-32-30-28-26-24-21-16-14-12-10-8-6-4-2/h11,13,17-18,20,22,25,27,39-40,43-44H,3-10,12,14-16,19,21,23-24,26,28-38H2,1-2H3,(H,47,48)/b13-11-,18-17-,22-20-,27-25-/t39-,40+/m0/s1
InChIKey
LQEZCGWJEHFQLL-OZQUVFBZSA-N
Compound name
[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

770.50977 Da
Monoisotopic Mass

11.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 771.51705 281.5
[M+Na]+ 793.49899 282.7
[M+NH4]+ 788.54359 286.4
[M+K]+ 809.47293 284.4
[M-H]- 769.50249 273.3
[M+Na-2H]- 791.48444 280.9
[M]+ 770.50922 280.4
[M]- 770.51032 280.4
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.