PubChemLite - Pg(18:3(9z,12z,15z)/22:6(4z,7z,10z,13z,16z,19z)) (C46H73O10P)

Structural Information

Molecular Formula

SMILES

CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](CO)O)OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC

InChI

InChI=1S/C46H73O10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-46(50)56-44(42-55-57(51,52)54-40-43(48)39-47)41-53-45(49)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-19,21-23,26,28,32,34,43-44,47-48H,3-4,9-10,15-16,20,24-25,27,29-31,33,35-42H2,1-2H3,(H,51,52)/b7-5-,8-6-,13-11-,14-12-,19-17-,22-21-,23-18-,28-26-,34-32-/t43-,44+/m0/s1

InChIKey

CXLZYQKWZLBZEB-JRJQDFDNSA-N

Compound name

[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropan-2-yl] (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]+	817.50142	286.0
[M+Na]+	839.48336	289.1
[M-H]-	815.48686	281.3
[M+NH4]+	834.52796	293.4
[M+K]+	855.45730	291.1
[M+H-H2O]+	799.49140	275.7
[M+HCOO]-	861.49234	287.1
[M+CH3COO]-	875.50799	288.4
[M+Na-2H]-	837.46881	265.1
[M]+	816.49359	284.0
[M]-	816.49469	284.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

817.50142

286.0

[M+Na]+

839.48336

289.1

[M-H]-

815.48686

281.3

[M+NH4]+

834.52796

293.4

[M+K]+

855.45730

291.1

[M+H-H2O]+

799.49140

275.7

[M+HCOO]-

861.49234

287.1

[M+CH3COO]-

875.50799

288.4

[M+Na-2H]-

837.46881

265.1

[M]+

816.49359

284.0

[M]-

816.49469

284.0

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

Pg(18:3(9z,12z,15z)/22:6(4z,7z,10z,13z,16z,19z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe