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

Structural Information

Molecular Formula

SMILES

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

InChI

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

OKDSHKOEMJBTSR-INQGLLKJSA-N

Compound name

[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropan-2-yl] 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(18:2(9z,12z)/19:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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