PubChemLite - Pc(20:3(5z,8z,11z)/18:0) (C46H87NO8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\CCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C

InChI

InChI=1S/C46H86NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-26-28-30-32-34-36-38-45(48)52-42-44(43-54-56(50,51)53-41-40-47(3,4)5)55-46(49)39-37-35-33-31-29-27-24-21-19-17-15-13-11-9-7-2/h20,22,25-26,30,32,44H,6-19,21,23-24,27-29,31,33-43H2,1-5H3/p+1/b22-20-,26-25-,32-30-/t44-/m1/s1

InChIKey

ZQCXMBYHCICNPX-FIAOWNBRSA-O

Compound name

2-[hydroxy-[(2R)-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxy-2-octadecanoyloxypropoxy]phosphoryl]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]+	813.62422	294.2
[M+Na]+	835.60616	296.3
[M+NH4]+	830.65076	271.6
[M+K]+	851.58010	301.9
[M-H]-	811.60966	288.4
[M+Na-2H]-	833.59161	281.2
[M]+	812.61639	294.1
[M]-	812.61749	294.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

813.62422

294.2

[M+Na]+

835.60616

296.3

[M+NH4]+

830.65076

271.6

[M+K]+

851.58010

301.9

[M-H]-

811.60966

288.4

[M+Na-2H]-

833.59161

281.2

[M]+

812.61639

294.1

[M]-

812.61749

294.1

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

Pc(20:3(5z,8z,11z)/18:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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