PubChemLite - Pg(22:4(7z,10z,13z,16z)/22:4(7z,10z,13z,16z)) (C50H83O10P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C50H83O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-49(53)57-45-48(46-59-61(55,56)58-44-47(52)43-51)60-50(54)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,23-26,29-32,47-48,51-52H,3-10,15-16,21-22,27-28,33-46H2,1-2H3,(H,55,56)/b13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,31-29-,32-30-/t47-,48+/m0/s1

InChIKey

GQYCBLIJJQEKHZ-ZUQVIBGYSA-N

Compound name

[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]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]+	875.57968	299.6
[M+Na]+	897.56162	301.4
[M-H]-	873.56512	292.5
[M+NH4]+	892.60622	306.6
[M+K]+	913.53556	305.6
[M+H-H2O]+	857.56966	288.9
[M+HCOO]-	919.57060	298.3
[M+CH3COO]-	933.58625	299.9
[M+Na-2H]-	895.54707	276.7
[M]+	874.57185	298.4
[M]-	874.57295	298.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

875.57968

299.6

[M+Na]+

897.56162

301.4

[M-H]-

873.56512

292.5

[M+NH4]+

892.60622

306.6

[M+K]+

913.53556

305.6

[M+H-H2O]+

857.56966

288.9

[M+HCOO]-

919.57060

298.3

[M+CH3COO]-

933.58625

299.9

[M+Na-2H]-

895.54707

276.7

[M]+

874.57185

298.4

[M]-

874.57295

298.4

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)/22:4(7z,10z,13z,16z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe