PubChemLite - Pg(22:6(4z,7z,10z,13z,16z,19z)/18:2(9z,12z)) (C46H75O10P)

Structural Information

Molecular Formula

SMILES

CCCCC/C=C\C/C=C\CCCCCCCC(=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/C46H75O10P/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/h5,7,11-14,17-19,21-23,25,27,31,33,43-44,47-48H,3-4,6,8-10,15-16,20,24,26,28-30,32,34-42H2,1-2H3,(H,51,52)/b7-5-,13-11-,14-12-,19-17-,22-21-,23-18-,27-25-,33-31-/t43-,44+/m0/s1

InChIKey

GONJDVVGLOQYJD-CFWJWXGNSA-N

Compound name

[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9Z,12Z)-octadeca-9,12-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]+	819.51705	287.5
[M+Na]+	841.49899	290.0
[M-H]-	817.50249	282.0
[M+NH4]+	836.54359	294.6
[M+K]+	857.47293	292.5
[M+H-H2O]+	801.50703	277.1
[M+HCOO]-	863.50797	287.8
[M+CH3COO]-	877.52362	289.6
[M+Na-2H]-	839.48444	266.1
[M]+	818.50922	285.7
[M]-	818.51032	285.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

819.51705

287.5

[M+Na]+

841.49899

290.0

[M-H]-

817.50249

282.0

[M+NH4]+

836.54359

294.6

[M+K]+

857.47293

292.5

[M+H-H2O]+

801.50703

277.1

[M+HCOO]-

863.50797

287.8

[M+CH3COO]-

877.52362

289.6

[M+Na-2H]-

839.48444

266.1

[M]+

818.50922

285.7

[M]-

818.51032

285.7

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)/18:2(9z,12z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe