PubChemLite - Pa(22:2(13z,16z)/20:3(8z,11z,14z)) (C45H79O8P)

Structural Information

Molecular Formula

SMILES

CCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC

InChI

InChI=1S/C45H79O8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-39-44(46)51-41-43(42-52-54(48,49)50)53-45(47)40-38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,26,28,43H,3-10,15-16,21-25,27,29-42H2,1-2H3,(H2,48,49,50)/b13-11-,14-12-,19-17-,20-18-,28-26-/t43-/m1/s1

InChIKey

OYAUKIMTZPASLI-IWDAKFGGSA-N

Compound name

[(2R)-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxy-3-phosphonooxypropyl] (13Z,16Z)-docosa-13,16-dienoate

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]+	779.55858	283.9
[M+Na]+	801.54052	286.4
[M-H]-	777.54402	274.0
[M+NH4]+	796.58512	289.3
[M+K]+	817.51446	289.6
[M+H-H2O]+	761.54856	273.9
[M+HCOO]-	823.54950	286.4
[M+CH3COO]-	837.56515	288.6
[M+Na-2H]-	799.52597	262.4
[M]+	778.55075	282.0
[M]-	778.55185	282.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

779.55858

283.9

[M+Na]+

801.54052

286.4

[M-H]-

777.54402

274.0

[M+NH4]+

796.58512

289.3

[M+K]+

817.51446

289.6

[M+H-H2O]+

761.54856

273.9

[M+HCOO]-

823.54950

286.4

[M+CH3COO]-

837.56515

288.6

[M+Na-2H]-

799.52597

262.4

[M]+

778.55075

282.0

[M]-

778.55185

282.0

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

Pa(22:2(13z,16z)/20:3(8z,11z,14z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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