PubChemLite - Pg(14:0/20:4(5z,8z,11z,14z)) (C40H71O10P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](CO)O)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC

InChI

InChI=1S/C40H71O10P/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-30-32-40(44)50-38(36-49-51(45,46)48-34-37(42)33-41)35-47-39(43)31-29-27-25-23-21-14-12-10-8-6-4-2/h11,13,16-17,19-20,24,26,37-38,41-42H,3-10,12,14-15,18,21-23,25,27-36H2,1-2H3,(H,45,46)/b13-11-,17-16-,20-19-,26-24-/t37-,38+/m0/s1

InChIKey

WPCHKWWBCAJJCD-BGYIAGHGSA-N

Compound name

[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-tetradecanoyloxypropan-2-yl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate

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]+	743.48578	275.7
[M+Na]+	765.46772	276.8
[M-H]-	741.47122	269.1
[M+NH4]+	760.51232	281.5
[M+K]+	781.44166	278.7
[M+H-H2O]+	725.47576	265.7
[M+HCOO]-	787.47670	274.9
[M+CH3COO]-	801.49235	278.4
[M+Na-2H]-	763.45317	254.6
[M]+	742.47795	273.9
[M]-	742.47905	273.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

743.48578

275.7

[M+Na]+

765.46772

276.8

[M-H]-

741.47122

269.1

[M+NH4]+

760.51232

281.5

[M+K]+

781.44166

278.7

[M+H-H2O]+

725.47576

265.7

[M+HCOO]-

787.47670

274.9

[M+CH3COO]-

801.49235

278.4

[M+Na-2H]-

763.45317

254.6

[M]+

742.47795

273.9

[M]-

742.47905

273.9

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

Pg(14:0/20:4(5z,8z,11z,14z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe