PubChemLite - Pg(22:6(4z,7z,10z,13z,16z,19z)/20:2(11z,14z)) (C48H79O10P)

Structural Information

Molecular Formula

SMILES

CCCCC/C=C\C/C=C\CCCCCCCCCC(=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/C48H79O10P/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/h5,7,11-14,17-20,22,24,27,29,33,35,45-46,49-50H,3-4,6,8-10,15-16,21,23,25-26,28,30-32,34,36-44H2,1-2H3,(H,53,54)/b7-5-,13-11-,14-12-,19-17-,20-18-,24-22-,29-27-,35-33-/t45-,46+/m0/s1

InChIKey

GGZPAXKBGCGBSD-VTAPOZJKSA-N

Compound name

[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(11Z,14Z)-icosa-11,14-dienoyl]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]+	847.54838	293.6
[M+Na]+	869.53032	295.8
[M-H]-	845.53382	287.3
[M+NH4]+	864.57492	300.6
[M+K]+	885.50426	299.1
[M+H-H2O]+	829.53836	283.0
[M+HCOO]-	891.53930	293.1
[M+CH3COO]-	905.55495	294.8
[M+Na-2H]-	867.51577	271.5
[M]+	846.54055	292.1
[M]-	846.54165	292.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

847.54838

293.6

[M+Na]+

869.53032

295.8

[M-H]-

845.53382

287.3

[M+NH4]+

864.57492

300.6

[M+K]+

885.50426

299.1

[M+H-H2O]+

829.53836

283.0

[M+HCOO]-

891.53930

293.1

[M+CH3COO]-

905.55495

294.8

[M+Na-2H]-

867.51577

271.5

[M]+

846.54055

292.1

[M]-

846.54165

292.1

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)/20:2(11z,14z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe