PubChemLite - Pg(16:0/14:0) (C36H71O10P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](CO)O)OC(=O)CCCCCCCCCCCCC

InChI

InChI=1S/C36H71O10P/c1-3-5-7-9-11-13-15-16-18-19-21-23-25-27-35(39)43-31-34(32-45-47(41,42)44-30-33(38)29-37)46-36(40)28-26-24-22-20-17-14-12-10-8-6-4-2/h33-34,37-38H,3-32H2,1-2H3,(H,41,42)/t33-,34+/m0/s1

InChIKey

PSYBVECDCRLWFY-SZAHLOSFSA-N

Compound name

[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-tetradecanoyloxypropyl] 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]+	695.48578	271.1
[M+Na]+	717.46772	270.4
[M-H]-	693.47122	262.6
[M+NH4]+	712.51232	275.6
[M+K]+	733.44166	272.5
[M+H-H2O]+	677.47576	261.1
[M+HCOO]-	739.47670	268.3
[M+CH3COO]-	753.49235	272.5
[M+Na-2H]-	715.45317	249.5
[M]+	694.47795	269.5
[M]-	694.47905	269.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

695.48578

271.1

[M+Na]+

717.46772

270.4

[M-H]-

693.47122

262.6

[M+NH4]+

712.51232

275.6

[M+K]+

733.44166

272.5

[M+H-H2O]+

677.47576

261.1

[M+HCOO]-

739.47670

268.3

[M+CH3COO]-

753.49235

272.5

[M+Na-2H]-

715.45317

249.5

[M]+

694.47795

269.5

[M]-

694.47905

269.5

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

Pg(16:0/14:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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