PubChemLite - Ps(22:2(13z,16z)/16:1(9z)) (C44H80NO10P)

Structural Information

Molecular Formula

SMILES

CCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)COP(=O)(O)OC[C@@H](C(=O)O)N

InChI

InChI=1S/C44H80NO10P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-25-27-29-31-33-35-42(46)52-37-40(38-53-56(50,51)54-39-41(45)44(48)49)55-43(47)36-34-32-30-28-26-23-16-14-12-10-8-6-4-2/h11,13-14,16-18,40-41H,3-10,12,15,19-39,45H2,1-2H3,(H,48,49)(H,50,51)/b13-11-,16-14-,18-17-/t40-,41+/m1/s1

InChIKey

NEIWDKNMKGQQHO-FQQDVVKSSA-N

Compound name

(2S)-2-amino-3-[[(2R)-3-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-2-[(Z)-hexadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]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(22:2(13z,16z)/16:1(9z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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