PubChemLite - Ps(18:3(9z,12z,15z)/20:0) (C44H80NO10P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)COP(=O)(O)OC[C@@H](C(=O)O)N

InChI

InChI=1S/C44H80NO10P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(47)55-40(38-53-56(50,51)54-39-41(45)44(48)49)37-52-42(46)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,21,40-41H,3-5,7,9-11,13,15-17,19-20,22-39,45H2,1-2H3,(H,48,49)(H,50,51)/b8-6-,14-12-,21-18-/t40-,41+/m1/s1

InChIKey

BQBTWCBZEKRLFP-BGFRNLFWSA-N

Compound name

(2S)-2-amino-3-[hydroxy-[(2R)-2-icosanoyloxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropoxy]phosphoryl]oxypropanoic acid

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]+	814.55928	288.8
[M+Na]+	836.54122	291.5
[M-H]-	812.54472	284.1
[M+NH4]+	831.58582	296.4
[M+K]+	852.51516	294.4
[M+H-H2O]+	796.54926	278.7
[M+HCOO]-	858.55020	282.8
[M+CH3COO]-	872.56585	297.0
[M+Na-2H]-	834.52667	267.2
[M]+	813.55145	286.1
[M]-	813.55255	286.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

814.55928

288.8

[M+Na]+

836.54122

291.5

[M-H]-

812.54472

284.1

[M+NH4]+

831.58582

296.4

[M+K]+

852.51516

294.4

[M+H-H2O]+

796.54926

278.7

[M+HCOO]-

858.55020

282.8

[M+CH3COO]-

872.56585

297.0

[M+Na-2H]-

834.52667

267.2

[M]+

813.55145

286.1

[M]-

813.55255

286.1

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

Ps(18:3(9z,12z,15z)/20:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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