PubChemLite - Pc(18:2(6z,9z)/18:2(6z,9z)) (C44H81NO8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCC/C=C\C/C=C\CCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCC/C=C\C/C=C\CCCCCCCC

InChI

InChI=1S/C44H80NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20-23,26-29,42H,6-19,24-25,30-41H2,1-5H3/p+1/b22-20-,23-21-,28-26-,29-27-/t42-/m1/s1

InChIKey

YOGHMRPFWPTTQK-OILZCJRVSA-O

Compound name

2-[[(2R)-2,3-bis[[(6Z,9Z)-octadeca-6,9-dienoyl]oxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

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]+	783.57728	287.3
[M+Na]+	805.55922	290.5
[M-H]-	781.56272	282.7
[M+NH4]+	800.60382	296.5
[M+K]+	821.53316	292.7
[M+H-H2O]+	765.56726	272.3
[M+HCOO]-	827.56820	294.1
[M+CH3COO]-	841.58385	288.6
[M+Na-2H]-	803.54467	266.8
[M]+	782.56945	285.2
[M]-	782.57055	285.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

783.57728

287.3

[M+Na]+

805.55922

290.5

[M-H]-

781.56272

282.7

[M+NH4]+

800.60382

296.5

[M+K]+

821.53316

292.7

[M+H-H2O]+

765.56726

272.3

[M+HCOO]-

827.56820

294.1

[M+CH3COO]-

841.58385

288.6

[M+Na-2H]-

803.54467

266.8

[M]+

782.56945

285.2

[M]-

782.57055

285.2

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

Pc(18:2(6z,9z)/18:2(6z,9z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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