PubChemLite - Pg(18:3(6z,9z,12z)/16:0) (C40H73O10P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C40H73O10P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-39(43)47-35-38(36-49-51(45,46)48-34-37(42)33-41)50-40(44)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h11,13,17-18,21,23,37-38,41-42H,3-10,12,14-16,19-20,22,24-36H2,1-2H3,(H,45,46)/b13-11-,18-17-,23-21-/t37-,38+/m0/s1

InChIKey

HTKSHFXCKKXOLW-WJAPAJAMSA-N

Compound name

[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate

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]+	745.50142	277.7
[M+Na]+	767.48336	278.2
[M-H]-	743.48686	270.2
[M+NH4]+	762.52796	283.2
[M+K]+	783.45730	280.6
[M+H-H2O]+	727.49140	267.6
[M+HCOO]-	789.49234	276.0
[M+CH3COO]-	803.50799	279.5
[M+Na-2H]-	765.46881	256.1
[M]+	744.49359	276.1
[M]-	744.49469	276.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

745.50142

277.7

[M+Na]+

767.48336

278.2

[M-H]-

743.48686

270.2

[M+NH4]+

762.52796

283.2

[M+K]+

783.45730

280.6

[M+H-H2O]+

727.49140

267.6

[M+HCOO]-

789.49234

276.0

[M+CH3COO]-

803.50799

279.5

[M+Na-2H]-

765.46881

256.1

[M]+

744.49359

276.1

[M]-

744.49469

276.1

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

Pg(18:3(6z,9z,12z)/16:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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