PubChemLite - Pc(14:0/18:4(6z,9z,12z,15z)) (C40H73NO8P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C40H72NO8P/c1-6-8-10-12-14-16-18-19-20-21-23-25-27-29-31-33-40(43)49-38(37-48-50(44,45)47-35-34-41(3,4)5)36-46-39(42)32-30-28-26-24-22-17-15-13-11-9-7-2/h8,10,14,16,19-20,23,25,38H,6-7,9,11-13,15,17-18,21-22,24,26-37H2,1-5H3/p+1/b10-8-,16-14-,20-19-,25-23-/t38-/m1/s1

InChIKey

SZQBOFQJPDNGHN-HTICVQCJSA-O

Compound name

2-[hydroxy-[(2R)-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-tetradecanoyloxypropoxy]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]+	727.51468	273.5
[M+Na]+	749.49662	277.0
[M+NH4]+	744.54122	249.9
[M+K]+	765.47056	283.7
[M-H]-	725.50012	268.5
[M+Na-2H]-	747.48207	262.9
[M]+	726.50685	274.3
[M]-	726.50795	274.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

727.51468

273.5

[M+Na]+

749.49662

277.0

[M+NH4]+

744.54122

249.9

[M+K]+

765.47056

283.7

[M-H]-

725.50012

268.5

[M+Na-2H]-

747.48207

262.9

[M]+

726.50685

274.3

[M]-

726.50795

274.3

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

Pc(14:0/18:4(6z,9z,12z,15z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe