PubChemLite - Pg(20:4(5z,8z,11z,14z)/18:2(9z,12z)) (C44H75O10P)

Structural Information

Molecular Formula

SMILES

CCCCC/C=C\C/C=C\CCCCCCCC(=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/C44H75O10P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-43(47)51-39-42(40-53-55(49,50)52-38-41(46)37-45)54-44(48)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h11-14,17-19,21-23,27,29,41-42,45-46H,3-10,15-16,20,24-26,28,30-40H2,1-2H3,(H,49,50)/b13-11-,14-12-,19-17-,21-18-,23-22-,29-27-/t41-,42+/m0/s1

InChIKey

OEXRCXMBSGRBLG-AQGDJTQGSA-N

Compound name

[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (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]+	795.51705	284.7
[M+Na]+	817.49899	286.3
[M-H]-	793.50249	278.2
[M+NH4]+	812.54359	291.1
[M+K]+	833.47293	289.0
[M+H-H2O]+	777.50703	274.4
[M+HCOO]-	839.50797	284.0
[M+CH3COO]-	853.52362	286.6
[M+Na-2H]-	815.48444	263.1
[M]+	794.50922	283.0
[M]-	794.51032	283.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

795.51705

284.7

[M+Na]+

817.49899

286.3

[M-H]-

793.50249

278.2

[M+NH4]+

812.54359

291.1

[M+K]+

833.47293

289.0

[M+H-H2O]+

777.50703

274.4

[M+HCOO]-

839.50797

284.0

[M+CH3COO]-

853.52362

286.6

[M+Na-2H]-

815.48444

263.1

[M]+

794.50922

283.0

[M]-

794.51032

283.0

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

Pg(20:4(5z,8z,11z,14z)/18:2(9z,12z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe