PubChemLite - Pg(15:0/18:1(9z)) (C39H75O10P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](CO)O)OC(=O)CCCCCCC/C=C\CCCCCCCC

InChI

InChI=1S/C39H75O10P/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-39(43)49-37(35-48-50(44,45)47-33-36(41)32-40)34-46-38(42)30-28-26-24-22-20-16-14-12-10-8-6-4-2/h17-18,36-37,40-41H,3-16,19-35H2,1-2H3,(H,44,45)/b18-17-/t36-,37+/m0/s1

InChIKey

CAKDJPLPYOYWLK-FMECKOKGSA-N

Compound name

[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-pentadecanoyloxypropan-2-yl] (Z)-octadec-9-enoate

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]+	735.51705	278.7
[M+Na]+	757.49899	278.1
[M-H]-	733.50249	269.9
[M+NH4]+	752.54359	283.5
[M+K]+	773.47293	281.1
[M+H-H2O]+	717.50703	268.6
[M+HCOO]-	779.50797	275.7
[M+CH3COO]-	793.52362	279.2
[M+Na-2H]-	755.48444	256.5
[M]+	734.50922	277.3
[M]-	734.51032	277.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

735.51705

278.7

[M+Na]+

757.49899

278.1

[M-H]-

733.50249

269.9

[M+NH4]+

752.54359

283.5

[M+K]+

773.47293

281.1

[M+H-H2O]+

717.50703

268.6

[M+HCOO]-

779.50797

275.7

[M+CH3COO]-

793.52362

279.2

[M+Na-2H]-

755.48444

256.5

[M]+

734.50922

277.3

[M]-

734.51032

277.3

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

Pg(15:0/18:1(9z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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