PubChemLite - Pa(22:0/22:2(13z,16z)) (C47H89O8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC

InChI

InChI=1S/C47H89O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-46(48)53-43-45(44-54-56(50,51)52)55-47(49)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,45H,3-11,13,15-17,19,21-44H2,1-2H3,(H2,50,51,52)/b14-12-,20-18-/t45-/m1/s1

InChIKey

QNEQLPQRILTRGB-FSZLMONYSA-N

Compound name

[(2R)-2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-phosphonooxypropyl] docosanoate

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]+	813.63678	298.3
[M+Na]+	835.61872	298.7
[M+NH4]+	830.66332	301.9
[M+K]+	851.59266	300.8
[M-H]-	811.62222	284.5
[M+Na-2H]-	833.60417	294.9
[M]+	812.62895	295.5
[M]-	812.63005	295.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

813.63678

298.3

[M+Na]+

835.61872

298.7

[M+NH4]+

830.66332

301.9

[M+K]+

851.59266

300.8

[M-H]-

811.62222

284.5

[M+Na-2H]-

833.60417

294.9

[M]+

812.62895

295.5

[M]-

812.63005

295.5

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe