PubChemLite - Pg(21:0/18:2(9z,12z)) (C45H85O10P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](CO)O)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC

InChI

InChI=1S/C45H85O10P/c1-3-5-7-9-11-13-15-17-19-20-21-23-24-26-28-30-32-34-36-44(48)52-40-43(41-54-56(50,51)53-39-42(47)38-46)55-45(49)37-35-33-31-29-27-25-22-18-16-14-12-10-8-6-4-2/h12,14,18,22,42-43,46-47H,3-11,13,15-17,19-21,23-41H2,1-2H3,(H,50,51)/b14-12-,22-18-/t42-,43+/m0/s1

InChIKey

FMIYYYWLLDZBKK-DHSHJIJTSA-N

Compound name

[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] henicosanoate

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]+	817.59528	295.7
[M+Na]+	839.57722	294.7
[M-H]-	815.58072	285.5
[M+NH4]+	834.62182	300.8
[M+K]+	855.55116	299.7
[M+H-H2O]+	799.58526	285.1
[M+HCOO]-	861.58620	291.2
[M+CH3COO]-	875.60185	293.7
[M+Na-2H]-	837.56267	271.7
[M]+	816.58745	294.9
[M]-	816.58855	294.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

817.59528

295.7

[M+Na]+

839.57722

294.7

[M-H]-

815.58072

285.5

[M+NH4]+

834.62182

300.8

[M+K]+

855.55116

299.7

[M+H-H2O]+

799.58526

285.1

[M+HCOO]-

861.58620

291.2

[M+CH3COO]-

875.60185

293.7

[M+Na-2H]-

837.56267

271.7

[M]+

816.58745

294.9

[M]-

816.58855

294.9

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

Pg(21:0/18:2(9z,12z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe