PubChemLite - Pg(22:6(4z,7z,10z,13z,16z,19z)/18:0) (C46H79O10P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCC(=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/C46H79O10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-45(49)53-41-44(42-55-57(51,52)54-40-43(48)39-47)56-46(50)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,25,27,31,33,43-44,47-48H,3-4,6,8-10,12,14-16,18,20,23-24,26,28-30,32,34-42H2,1-2H3,(H,51,52)/b7-5-,13-11-,19-17-,22-21-,27-25-,33-31-/t43-,44+/m0/s1

InChIKey

AXJTVHPULAEFHC-GWSBFGOHSA-N

Compound name

[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-octadecanoyloxypropyl] (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]+	823.54838	290.9
[M+Na]+	845.53032	292.2
[M-H]-	821.53382	283.7
[M+NH4]+	840.57492	297.3
[M+K]+	861.50426	295.7
[M+H-H2O]+	805.53836	280.4
[M+HCOO]-	867.53930	289.4
[M+CH3COO]-	881.55495	291.8
[M+Na-2H]-	843.51577	268.5
[M]+	822.54055	289.5
[M]-	822.54165	289.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

823.54838

290.9

[M+Na]+

845.53032

292.2

[M-H]-

821.53382

283.7

[M+NH4]+

840.57492

297.3

[M+K]+

861.50426

295.7

[M+H-H2O]+

805.53836

280.4

[M+HCOO]-

867.53930

289.4

[M+CH3COO]-

881.55495

291.8

[M+Na-2H]-

843.51577

268.5

[M]+

822.54055

289.5

[M]-

822.54165

289.5

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)/18:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe