PubChemLite - Pg(17:2(9z,12z)/18:0) (C41H77O10P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C41H77O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(45)51-39(37-50-52(46,47)49-35-38(43)34-42)36-48-40(44)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h10,12,16,18,38-39,42-43H,3-9,11,13-15,17,19-37H2,1-2H3,(H,46,47)/b12-10-,18-16-/t38-,39+/m0/s1

InChIKey

SKOAOFSVEBWTOO-DCXNFYAISA-N

Compound name

[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxypropan-2-yl] octadecanoate

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]+	761.53273	283.0
[M+Na]+	783.51467	282.7
[M-H]-	759.51817	274.3
[M+NH4]+	778.55927	288.2
[M+K]+	799.48861	286.0
[M+H-H2O]+	743.52271	272.8
[M+HCOO]-	805.52365	280.1
[M+CH3COO]-	819.53930	283.3
[M+Na-2H]-	781.50012	260.5
[M]+	760.52490	281.7
[M]-	760.52600	281.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

761.53273

283.0

[M+Na]+

783.51467

282.7

[M-H]-

759.51817

274.3

[M+NH4]+

778.55927

288.2

[M+K]+

799.48861

286.0

[M+H-H2O]+

743.52271

272.8

[M+HCOO]-

805.52365

280.1

[M+CH3COO]-

819.53930

283.3

[M+Na-2H]-

781.50012

260.5

[M]+

760.52490

281.7

[M]-

760.52600

281.7

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

Pg(17:2(9z,12z)/18:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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