PubChemLite - Pa(18:2(9z,12z)/22:2(13z,16z)) (C43H77O8P)

Structural Information

Molecular Formula

SMILES

CCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COP(=O)(O)O

InChI

InChI=1S/C43H77O8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-43(45)51-41(40-50-52(46,47)48)39-49-42(44)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h11-14,17-19,23,41H,3-10,15-16,20-22,24-40H2,1-2H3,(H2,46,47,48)/b13-11-,14-12-,19-17-,23-18-/t41-/m1/s1

InChIKey

BYVBQJMZJNXGIF-YACFQLQNSA-N

Compound name

[(2R)-1-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-phosphonooxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate

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]+	753.54288	279.5
[M+Na]+	775.52482	281.7
[M-H]-	751.52832	269.4
[M+NH4]+	770.56942	284.5
[M+K]+	791.49876	284.5
[M+H-H2O]+	735.53286	269.6
[M+HCOO]-	797.53380	281.8
[M+CH3COO]-	811.54945	284.4
[M+Na-2H]-	773.51027	258.2
[M]+	752.53505	277.5
[M]-	752.53615	277.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

753.54288

279.5

[M+Na]+

775.52482

281.7

[M-H]-

751.52832

269.4

[M+NH4]+

770.56942

284.5

[M+K]+

791.49876

284.5

[M+H-H2O]+

735.53286

269.6

[M+HCOO]-

797.53380

281.8

[M+CH3COO]-

811.54945

284.4

[M+Na-2H]-

773.51027

258.2

[M]+

752.53505

277.5

[M]-

752.53615

277.5

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

Pa(18:2(9z,12z)/22:2(13z,16z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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