PubChemLite - Pg(16:0/22:4(7z,10z,13z,16z)) (C44H79O10P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCC(=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/C44H79O10P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-44(48)54-42(40-53-55(49,50)52-38-41(46)37-45)39-51-43(47)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h11,13,17-18,20-21,24,26,41-42,45-46H,3-10,12,14-16,19,22-23,25,27-40H2,1-2H3,(H,49,50)/b13-11-,18-17-,21-20-,26-24-/t41-,42+/m0/s1

InChIKey

OJGRJXYPAAIUAW-YGUNRICGSA-N

Compound name

[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] (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]+	799.54838	288.2
[M+Na]+	821.53032	289.2
[M+NH4]+	816.57492	292.9
[M+K]+	837.50426	291.2
[M-H]-	797.53382	279.3
[M+Na-2H]-	819.51577	286.9
[M]+	798.54055	286.9
[M]-	798.54165	286.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

799.54838

288.2

[M+Na]+

821.53032

289.2

[M+NH4]+

816.57492

292.9

[M+K]+

837.50426

291.2

[M-H]-

797.53382

279.3

[M+Na-2H]-

819.51577

286.9

[M]+

798.54055

286.9

[M]-

798.54165

286.9

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

Pg(16:0/22:4(7z,10z,13z,16z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe