PubChemLite - Pg(18:0/22:2(13z,16z)) (C46H87O10P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C46H87O10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-46(50)56-44(42-55-57(51,52)54-40-43(48)39-47)41-53-45(49)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h11,13,17,19,43-44,47-48H,3-10,12,14-16,18,20-42H2,1-2H3,(H,51,52)/b13-11-,19-17-/t43-,44+/m0/s1

InChIKey

TZNZKAATIVRSIT-SXPGKWTQSA-N

Compound name

[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-octadecanoyloxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate

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]+	831.61098	298.9
[M+Na]+	853.59292	297.7
[M-H]-	829.59642	288.3
[M+NH4]+	848.63752	303.9
[M+K]+	869.56686	303.0
[M+H-H2O]+	813.60096	288.1
[M+HCOO]-	875.60190	293.9
[M+CH3COO]-	889.61755	296.2
[M+Na-2H]-	851.57837	274.4
[M]+	830.60315	298.2
[M]-	830.60425	298.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

831.61098

298.9

[M+Na]+

853.59292

297.7

[M-H]-

829.59642

288.3

[M+NH4]+

848.63752

303.9

[M+K]+

869.56686

303.0

[M+H-H2O]+

813.60096

288.1

[M+HCOO]-

875.60190

293.9

[M+CH3COO]-

889.61755

296.2

[M+Na-2H]-

851.57837

274.4

[M]+

830.60315

298.2

[M]-

830.60425

298.2

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

Pg(18:0/22:2(13z,16z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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