PubChemLite - Pg(20:2(11z,14z)/22:4(7z,10z,13z,16z)) (C48H83O10P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C48H83O10P/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/h11-14,17-20,22,24,28,30,45-46,49-50H,3-10,15-16,21,23,25-27,29,31-44H2,1-2H3,(H,53,54)/b13-11-,14-12-,19-17-,20-18-,24-22-,30-28-/t45-,46+/m0/s1

InChIKey

BUYINTFXWAUXIZ-SJBNQWNCSA-N

Compound name

[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropan-2-yl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate

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]+	851.57968	297.0
[M+Na]+	873.56162	298.0
[M-H]-	849.56512	289.0
[M+NH4]+	868.60622	303.4
[M+K]+	889.53556	302.3
[M+H-H2O]+	833.56966	286.4
[M+HCOO]-	895.57060	294.8
[M+CH3COO]-	909.58625	297.0
[M+Na-2H]-	871.54707	273.9
[M]+	850.57185	295.9
[M]-	850.57295	295.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

851.57968

297.0

[M+Na]+

873.56162

298.0

[M-H]-

849.56512

289.0

[M+NH4]+

868.60622

303.4

[M+K]+

889.53556

302.3

[M+H-H2O]+

833.56966

286.4

[M+HCOO]-

895.57060

294.8

[M+CH3COO]-

909.58625

297.0

[M+Na-2H]-

871.54707

273.9

[M]+

850.57185

295.9

[M]-

850.57295

295.9

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

Pg(20:2(11z,14z)/22:4(7z,10z,13z,16z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe