PubChemLite - Pg(16:0/20:4(5z,8z,11z,14z)) (C42H75O10P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](CO)O)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC

InChI

InChI=1S/C42H75O10P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-42(46)52-40(38-51-53(47,48)50-36-39(44)35-43)37-49-41(45)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h11,13,17-18,20,22,26,28,39-40,43-44H,3-10,12,14-16,19,21,23-25,27,29-38H2,1-2H3,(H,47,48)/b13-11-,18-17-,22-20-,28-26-/t39-,40+/m0/s1

InChIKey

FBAPNCMXWMGHJY-NYWCEQGFSA-N

Compound name

[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[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

Adduct

m/z

Predicted CCS (Å²)

[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 (Å²) per adduct calculated using CCSbase.

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe