PubChemLite - Pg(22:6(4z,7z,10z,13z,16z,19z)/20:4(5z,8z,11z,14z)) (C48H75O10P)

Structural Information

Molecular Formula

SMILES

CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COP(=O)(O)OC[C@H](CO)O

InChI

InChI=1S/C48H75O10P/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/h5,7,11-14,17-20,22,24,26-29,32-35,45-46,49-50H,3-4,6,8-10,15-16,21,23,25,30-31,36-44H2,1-2H3,(H,53,54)/b7-5-,13-11-,14-12-,19-17-,20-18-,24-22-,28-26-,29-27-,34-32-,35-33-/t45-,46+/m0/s1

InChIKey

KASXUKFVYHZZHV-BNCNEJQVSA-N

Compound name

[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate

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]+	843.51705	290.5
[M+Na]+	865.49899	294.0
[M-H]-	841.50249	285.9
[M+NH4]+	860.54359	298.3
[M+K]+	881.47293	296.3
[M+H-H2O]+	825.50703	280.1
[M+HCOO]-	887.50797	291.7
[M+CH3COO]-	901.52362	292.6
[M+Na-2H]-	863.48444	269.4
[M]+	842.50922	288.7
[M]-	842.51032	288.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

843.51705

290.5

[M+Na]+

865.49899

294.0

[M-H]-

841.50249

285.9

[M+NH4]+

860.54359

298.3

[M+K]+

881.47293

296.3

[M+H-H2O]+

825.50703

280.1

[M+HCOO]-

887.50797

291.7

[M+CH3COO]-

901.52362

292.6

[M+Na-2H]-

863.48444

269.4

[M]+

842.50922

288.7

[M]-

842.51032

288.7

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

Pg(22:6(4z,7z,10z,13z,16z,19z)/20:4(5z,8z,11z,14z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe