PubChemLite - Pg(20:4(5z,8z,11z,14z)/18:0) (C44H79O10P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCC(=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/C44H79O10P/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/h11,13,17,19,22-23,27,29,41-42,45-46H,3-10,12,14-16,18,20-21,24-26,28,30-40H2,1-2H3,(H,49,50)/b13-11-,19-17-,23-22-,29-27-/t41-,42+/m0/s1

InChIKey

SFLDCCXGUXPHRG-VKXIRHRZSA-N

Compound name

[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-octadecanoyloxypropyl] (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]+	799.54838	288.5
[M+Na]+	821.53032	288.9
[M-H]-	797.53382	280.3
[M+NH4]+	816.57492	294.2
[M+K]+	837.50426	292.4
[M+H-H2O]+	781.53836	278.0
[M+HCOO]-	843.53930	286.0
[M+CH3COO]-	857.55495	288.9
[M+Na-2H]-	819.51577	265.8
[M]+	798.54055	287.1
[M]-	798.54165	287.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

799.54838

288.5

[M+Na]+

821.53032

288.9

[M-H]-

797.53382

280.3

[M+NH4]+

816.57492

294.2

[M+K]+

837.50426

292.4

[M+H-H2O]+

781.53836

278.0

[M+HCOO]-

843.53930

286.0

[M+CH3COO]-

857.55495

288.9

[M+Na-2H]-

819.51577

265.8

[M]+

798.54055

287.1

[M]-

798.54165

287.1

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)/18:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe