PubChemLite - Pg(22:6(4z,7z,10z,13z,16z,19z)/20:3(8z,11z,14z)) (C48H77O10P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C48H77O10P/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-39-47(51)55-43-46(44-57-59(53,54)56-42-45(50)41-49)58-48(52)40-38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-20,22,24,26-29,33,35,45-46,49-50H,3-4,6,8-10,15-16,21,23,25,30-32,34,36-44H2,1-2H3,(H,53,54)/b7-5-,13-11-,14-12-,19-17-,20-18-,24-22-,28-26-,29-27-,35-33-/t45-,46+/m0/s1

InChIKey

FQAGNBJSYCGJTJ-KKGNRJEUSA-N

Compound name

[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate

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]+	845.53273	292.0
[M+Na]+	867.51467	294.8
[M-H]-	843.51817	286.5
[M+NH4]+	862.55927	299.4
[M+K]+	883.48861	297.7
[M+H-H2O]+	827.52271	281.5
[M+HCOO]-	889.52365	292.4
[M+CH3COO]-	903.53930	293.7
[M+Na-2H]-	865.50012	270.4
[M]+	844.52490	290.3
[M]-	844.52600	290.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

845.53273

292.0

[M+Na]+

867.51467

294.8

[M-H]-

843.51817

286.5

[M+NH4]+

862.55927

299.4

[M+K]+

883.48861

297.7

[M+H-H2O]+

827.52271

281.5

[M+HCOO]-

889.52365

292.4

[M+CH3COO]-

903.53930

293.7

[M+Na-2H]-

865.50012

270.4

[M]+

844.52490

290.3

[M]-

844.52600

290.3

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

Pg(22:6(4z,7z,10z,13z,16z,19z)/20:3(8z,11z,14z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe