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

Structural Information

Molecular Formula

SMILES

CCC(C)CCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](CO)O)OC(=O)CCCCCCCCCCCCCCCCCC(C)C

InChI

InChI=1S/C40H79O10P/c1-5-36(4)28-24-20-17-18-21-25-29-39(43)47-33-38(34-49-51(45,46)48-32-37(42)31-41)50-40(44)30-26-22-16-14-12-10-8-6-7-9-11-13-15-19-23-27-35(2)3/h35-38,41-42H,5-34H2,1-4H3,(H,45,46)/t36?,37-,38+/m0/s1

InChIKey

KGPJZBJRLITRQF-GGJINPDOSA-N

Compound name

[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-(10-methyldodecanoyloxy)propan-2-yl] 19-methylicosanoate

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	283.2
[M+Na]+	773.53032	282.9
[M-H]-	749.53382	276.2
[M+NH4]+	768.57492	290.9
[M+K]+	789.50426	287.8
[M+H-H2O]+	733.53836	274.1
[M+HCOO]-	795.53930	274.1
[M+CH3COO]-	809.55495	284.3
[M+Na-2H]-	771.51577	261.4
[M]+	750.54055	282.9
[M]-	750.54165	282.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

751.54838

283.2

[M+Na]+

773.53032

282.9

[M-H]-

749.53382

276.2

[M+NH4]+

768.57492

290.9

[M+K]+

789.50426

287.8

[M+H-H2O]+

733.53836

274.1

[M+HCOO]-

795.53930

274.1

[M+CH3COO]-

809.55495

284.3

[M+Na-2H]-

771.51577

261.4

[M]+

750.54055

282.9

[M]-

750.54165

282.9

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

Pg(a-13:0/i-21:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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