PubChemLite - Pg(21:0/13:0) (C40H79O10P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](CO)O)OC(=O)CCCCCCCCCCCC

InChI

InChI=1S/C40H79O10P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-25-27-29-31-39(43)47-35-38(36-49-51(45,46)48-34-37(42)33-41)50-40(44)32-30-28-26-23-14-12-10-8-6-4-2/h37-38,41-42H,3-36H2,1-2H3,(H,45,46)/t37-,38+/m0/s1

InChIKey

UHTROENDJRCOSQ-QPPIDDCLSA-N

Compound name

[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-tridecanoyloxypropyl] henicosanoate

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]+	751.54838	284.3
[M+Na]+	773.53032	282.9
[M-H]-	749.53382	274.3
[M+NH4]+	768.57492	288.7
[M+K]+	789.50426	286.7
[M+H-H2O]+	733.53836	273.9
[M+HCOO]-	795.53930	279.9
[M+CH3COO]-	809.55495	283.0
[M+Na-2H]-	771.51577	261.1
[M]+	750.54055	283.2
[M]-	750.54165	283.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

751.54838

284.3

[M+Na]+

773.53032

282.9

[M-H]-

749.53382

274.3

[M+NH4]+

768.57492

288.7

[M+K]+

789.50426

286.7

[M+H-H2O]+

733.53836

273.9

[M+HCOO]-

795.53930

279.9

[M+CH3COO]-

809.55495

283.0

[M+Na-2H]-

771.51577

261.1

[M]+

750.54055

283.2

[M]-

750.54165

283.2

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

Pg(21:0/13:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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