PubChemLite - Pa(22:2(13z,16z)/16:0) (C41H77O8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)COP(=O)(O)O

InChI

InChI=1S/C41H77O8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-25-27-29-31-33-35-40(42)47-37-39(38-48-50(44,45)46)49-41(43)36-34-32-30-28-26-23-16-14-12-10-8-6-4-2/h11,13,17-18,39H,3-10,12,14-16,19-38H2,1-2H3,(H2,44,45,46)/b13-11-,18-17-/t39-/m1/s1

InChIKey

AYQTZHNWLKMPAX-XKKGNKCGSA-N

Compound name

[(2R)-2-hexadecanoyloxy-3-phosphonooxypropyl] (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]+	729.54288	278.6
[M+Na]+	751.52482	279.6
[M+NH4]+	746.56942	282.4
[M+K]+	767.49876	280.6
[M-H]-	727.52832	266.8
[M+Na-2H]-	749.51027	277.2
[M]+	728.53505	276.3
[M]-	728.53615	276.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

729.54288

278.6

[M+Na]+

751.52482

279.6

[M+NH4]+

746.56942

282.4

[M+K]+

767.49876

280.6

[M-H]-

727.52832

266.8

[M+Na-2H]-

749.51027

277.2

[M]+

728.53505

276.3

[M]-

728.53615

276.3

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

Pa(22:2(13z,16z)/16:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe