PubChemLite - Pg(22:4(7z,10z,13z,16z)/20:1(11z)) (C48H85O10P)

Structural Information

Molecular Formula

SMILES

CCCCCCCC/C=C\CCCCCCCCCC(=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/C48H85O10P/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/h11,13,17-20,22,24,27,29,45-46,49-50H,3-10,12,14-16,21,23,25-26,28,30-44H2,1-2H3,(H,53,54)/b13-11-,19-17-,20-18-,24-22-,29-27-/t45-,46+/m0/s1

InChIKey

CYAOEZLMTYYLMT-IZXUTJIGSA-N

Compound name

[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(Z)-icos-11-enoyl]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]+	853.59528	298.9
[M+Na]+	875.57722	299.2
[M-H]-	851.58072	290.0
[M+NH4]+	870.62182	304.9
[M+K]+	891.55116	304.0
[M+H-H2O]+	835.58526	288.2
[M+HCOO]-	897.58620	295.8
[M+CH3COO]-	911.60185	298.1
[M+Na-2H]-	873.56267	275.3
[M]+	852.58745	298.0
[M]-	852.58855	298.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

853.59528

298.9

[M+Na]+

875.57722

299.2

[M-H]-

851.58072

290.0

[M+NH4]+

870.62182

304.9

[M+K]+

891.55116

304.0

[M+H-H2O]+

835.58526

288.2

[M+HCOO]-

897.58620

295.8

[M+CH3COO]-

911.60185

298.1

[M+Na-2H]-

873.56267

275.3

[M]+

852.58745

298.0

[M]-

852.58855

298.0

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)/20:1(11z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe