PubChemLite - Pg(p-18:0/16:0) (C40H79O9P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C40H79O9P/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-33-46-36-39(37-48-50(44,45)47-35-38(42)34-41)49-40(43)32-30-28-26-24-22-20-16-14-12-10-8-6-4-2/h31,33,38-39,41-42H,3-30,32,34-37H2,1-2H3,(H,44,45)/b33-31-/t38-,39+/m0/s1

InChIKey

KZKFOQJVOABMOH-UDZAHPOESA-N

Compound name

[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-octadec-1-enoxy]propan-2-yl] hexadecanoate

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]+	735.55342	280.2
[M+Na]+	757.53536	278.9
[M-H]-	733.53886	268.1
[M+NH4]+	752.57996	282.4
[M+K]+	773.50930	282.3
[M+H-H2O]+	717.54340	269.2
[M+HCOO]-	779.54434	278.5
[M+CH3COO]-	793.55999	280.8
[M+Na-2H]-	755.52081	256.9
[M]+	734.54559	278.1
[M]-	734.54669	278.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

735.55342

280.2

[M+Na]+

757.53536

278.9

[M-H]-

733.53886

268.1

[M+NH4]+

752.57996

282.4

[M+K]+

773.50930

282.3

[M+H-H2O]+

717.54340

269.2

[M+HCOO]-

779.54434

278.5

[M+CH3COO]-

793.55999

280.8

[M+Na-2H]-

755.52081

256.9

[M]+

734.54559

278.1

[M]-

734.54669

278.1

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

Pg(p-18:0/16:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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