PubChemLite - Pg(18:3(6z,9z,12z)/16:1(9z)) (C40H71O10P)

Structural Information

Molecular Formula

SMILES

CCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC)COP(=O)(O)OC[C@H](CO)O

InChI

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

InChIKey

MCXSKQWYNRNLGF-GQPHTWMHSA-N

Compound name

[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(Z)-hexadec-9-enoyl]oxypropyl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate

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	274.8
[M+Na]+	765.46772	276.2
[M+NH4]+	760.51232	279.7
[M+K]+	781.44166	277.5
[M-H]-	741.47122	267.3
[M+Na-2H]-	763.45317	274.9
[M]+	742.47795	273.8
[M]-	742.47905	273.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

743.48578

274.8

[M+Na]+

765.46772

276.2

[M+NH4]+

760.51232

279.7

[M+K]+

781.44166

277.5

[M-H]-

741.47122

267.3

[M+Na-2H]-

763.45317

274.9

[M]+

742.47795

273.8

[M]-

742.47905

273.8

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

Pg(18:3(6z,9z,12z)/16:1(9z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe