PubChemLite - Pc(20:4(8z,11z,14z,17z)/16:1(9z)) (C44H79NO8P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C44H78NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-25-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-24-19-17-15-13-11-9-7-2/h8,10,14,16-17,19-21,23,25,42H,6-7,9,11-13,15,18,22,24,26-41H2,1-5H3/p+1/b10-8-,16-14-,19-17-,21-20-,25-23-/t42-/m1/s1

InChIKey

YZVMADINWPHQBY-HVRDEFPWSA-O

Compound name

2-[[(2R)-2-[(Z)-hexadec-9-enoyl]oxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]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]+	781.56158	284.0
[M+Na]+	803.54352	287.0
[M+NH4]+	798.58812	261.0
[M+K]+	819.51746	293.8
[M-H]-	779.54702	278.8
[M+Na-2H]-	801.52897	272.4
[M]+	780.55375	284.5
[M]-	780.55485	284.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

781.56158

284.0

[M+Na]+

803.54352

287.0

[M+NH4]+

798.58812

261.0

[M+K]+

819.51746

293.8

[M-H]-

779.54702

278.8

[M+Na-2H]-

801.52897

272.4

[M]+

780.55375

284.5

[M]-

780.55485

284.5

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

Pc(20:4(8z,11z,14z,17z)/16:1(9z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe