PubChemLite - Ps(20:3(8z,11z,14z)/18:0) (C44H80NO10P)

Structural Information

Molecular Formula

SMILES

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

InChI

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

InChIKey

HSHHRUKTYXRZMP-FXYHNKMMSA-N

Compound name

(2S)-2-amino-3-[hydroxy-[(2R)-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxy-2-octadecanoyloxypropoxy]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	292.3
[M+NH4]+	831.58582	295.5
[M+K]+	852.51516	294.1
[M-H]-	812.54472	283.4
[M+Na-2H]-	834.52667	289.0
[M]+	813.55145	289.1
[M]-	813.55255	289.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

814.55928

288.8

[M+Na]+

836.54122

292.3

[M+NH4]+

831.58582

295.5

[M+K]+

852.51516

294.1

[M-H]-

812.54472

283.4

[M+Na-2H]-

834.52667

289.0

[M]+

813.55145

289.1

[M]-

813.55255

289.1

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

Ps(20:3(8z,11z,14z)/18:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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