PubChemLite - Pg(18:2(9z,12z)/20:0) (C44H83O10P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C44H83O10P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-44(48)54-42(40-53-55(49,50)52-38-41(46)37-45)39-51-43(47)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h12,14,18,21,41-42,45-46H,3-11,13,15-17,19-20,22-40H2,1-2H3,(H,49,50)/b14-12-,21-18-/t41-,42+/m0/s1

InChIKey

FVOMCRRUEOVCHO-GTYZSVKASA-N

Compound name

[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropan-2-yl] icosanoate

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]+	803.57968	292.6
[M+Na]+	825.56162	291.8
[M-H]-	801.56512	282.7
[M+NH4]+	820.60622	297.7
[M+K]+	841.53556	296.3
[M+H-H2O]+	785.56966	282.0
[M+HCOO]-	847.57060	288.5
[M+CH3COO]-	861.58625	291.1
[M+Na-2H]-	823.54707	268.9
[M]+	802.57185	291.7
[M]-	802.57295	291.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

803.57968

292.6

[M+Na]+

825.56162

291.8

[M-H]-

801.56512

282.7

[M+NH4]+

820.60622

297.7

[M+K]+

841.53556

296.3

[M+H-H2O]+

785.56966

282.0

[M+HCOO]-

847.57060

288.5

[M+CH3COO]-

861.58625

291.1

[M+Na-2H]-

823.54707

268.9

[M]+

802.57185

291.7

[M]-

802.57295

291.7

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

Pg(18:2(9z,12z)/20:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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