PubChemLite - Pg(19:0/18:2(9z,12z)) (C43H81O10P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](CO)O)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC

InChI

InChI=1S/C43H81O10P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-42(46)50-38-41(39-52-54(48,49)51-37-40(45)36-44)53-43(47)35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,40-41,44-45H,3-11,13,15-17,19,21-39H2,1-2H3,(H,48,49)/b14-12-,20-18-/t40-,41+/m0/s1

InChIKey

JHLDAXFMRQBGHY-INQGLLKJSA-N

Compound name

[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] nonadecanoate

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]+	789.56404	289.4
[M+Na]+	811.54598	288.8
[M-H]-	787.54948	280.0
[M+NH4]+	806.59058	294.5
[M+K]+	827.51992	292.9
[M+H-H2O]+	771.55402	279.0
[M+HCOO]-	833.55496	285.7
[M+CH3COO]-	847.57061	288.5
[M+Na-2H]-	809.53143	266.1
[M]+	788.55621	288.3
[M]-	788.55731	288.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

789.56404

289.4

[M+Na]+

811.54598

288.8

[M-H]-

787.54948

280.0

[M+NH4]+

806.59058

294.5

[M+K]+

827.51992

292.9

[M+H-H2O]+

771.55402

279.0

[M+HCOO]-

833.55496

285.7

[M+CH3COO]-

847.57061

288.5

[M+Na-2H]-

809.53143

266.1

[M]+

788.55621

288.3

[M]-

788.55731

288.3

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

Pg(19:0/18:2(9z,12z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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