PubChemLite - Pg(22:4(7z,10z,13z,16z)/20:3(8z,11z,14z)) (C48H81O10P)

Structural Information

Molecular Formula

SMILES

CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=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/C48H81O10P/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-39-47(51)55-43-46(44-57-59(53,54)56-42-45(50)41-49)58-48(52)40-38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,22,24,26-29,45-46,49-50H,3-10,15-16,21,23,25,30-44H2,1-2H3,(H,53,54)/b13-11-,14-12-,19-17-,20-18-,24-22-,28-26-,29-27-/t45-,46+/m0/s1

InChIKey

NQMDTJJDDWNEKX-LYQBQTGTSA-N

Compound name

[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxypropyl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-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]+	849.56404	295.3
[M+Na]+	871.54598	296.8
[M-H]-	847.54948	288.1
[M+NH4]+	866.59058	302.0
[M+K]+	887.51992	300.6
[M+H-H2O]+	831.55402	284.7
[M+HCOO]-	893.55496	293.9
[M+CH3COO]-	907.57061	295.9
[M+Na-2H]-	869.53143	272.6
[M]+	848.55621	294.0
[M]-	848.55731	294.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

849.56404

295.3

[M+Na]+

871.54598

296.8

[M-H]-

847.54948

288.1

[M+NH4]+

866.59058

302.0

[M+K]+

887.51992

300.6

[M+H-H2O]+

831.55402

284.7

[M+HCOO]-

893.55496

293.9

[M+CH3COO]-

907.57061

295.9

[M+Na-2H]-

869.53143

272.6

[M]+

848.55621

294.0

[M]-

848.55731

294.0

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

Pg(22:4(7z,10z,13z,16z)/20:3(8z,11z,14z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe