Pg(20:4(5z,8z,11z,14z)/22:1(11z)) (C48H85O10P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C48H85O10P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-48(52)58-46(44-57-59(53,54)56-42-45(50)41-49)43-55-47(51)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h12,14,18,20-22,25,27,31,33,45-46,49-50H,3-11,13,15-17,19,23-24,26,28-30,32,34-44H2,1-2H3,(H,53,54)/b14-12-,20-18-,22-21-,27-25-,33-31-/t45-,46+/m0/s1

InChIKey

SIBRNXALDDYKLD-NEJXHKEQSA-N

Compound name

[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropan-2-yl] (Z)-docos-11-enoate

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]+	853.595276	298.9
[M+Na]+	875.577218	299.2
[M-H]-	851.580724	290.0
[M+NH4]+	870.621823	304.9
[M+K]+	891.551158	304.0
[M+H-H2O]+	835.585260	288.2
[M+HCOO]-	897.586201	295.8
[M+CH3COO]-	911.601851	298.1
[M+Na-2H]-	873.562666	275.3
[M]+	852.58745142	298.0
[M]-	852.58854858	298.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

853.595276

298.9

[M+Na]+

875.577218

299.2

[M-H]-

851.580724

290.0

[M+NH4]+

870.621823

304.9

[M+K]+

891.551158

304.0

[M+H-H2O]+

835.585260

288.2

[M+HCOO]-

897.586201

295.8

[M+CH3COO]-

911.601851

298.1

[M+Na-2H]-

873.562666

275.3

[M]+

852.58745142

298.0

[M]-

852.58854858

298.0

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

Pg(20:4(5z,8z,11z,14z)/22:1(11z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe