PubChemLite - Pg(20:1(11z)/18:2(9z,12z)) (C44H81O10P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C44H81O10P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-43(47)51-39-42(40-53-55(49,50)52-38-41(46)37-45)54-44(48)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h12,14,17-19,21,41-42,45-46H,3-11,13,15-16,20,22-40H2,1-2H3,(H,49,50)/b14-12-,19-17-,21-18-/t41-,42+/m0/s1

InChIKey

KJNNVQUIAXVMMQ-WTDVCLANSA-N

Compound name

[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (Z)-icos-11-enoate

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]+	801.56404	290.5
[M+Na]+	823.54598	290.3
[M-H]-	799.54948	281.5
[M+NH4]+	818.59058	295.9
[M+K]+	839.51992	294.3
[M+H-H2O]+	783.55402	280.0
[M+HCOO]-	845.55496	287.2
[M+CH3COO]-	859.57061	290.0
[M+Na-2H]-	821.53143	267.3
[M]+	800.55621	289.3
[M]-	800.55731	289.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

801.56404

290.5

[M+Na]+

823.54598

290.3

[M-H]-

799.54948

281.5

[M+NH4]+

818.59058

295.9

[M+K]+

839.51992

294.3

[M+H-H2O]+

783.55402

280.0

[M+HCOO]-

845.55496

287.2

[M+CH3COO]-

859.57061

290.0

[M+Na-2H]-

821.53143

267.3

[M]+

800.55621

289.3

[M]-

800.55731

289.3

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

Pg(20:1(11z)/18:2(9z,12z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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