PubChemLite - Pg(19:0/20:2(11z,14z)) (C45H85O10P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C45H85O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-45(49)55-43(41-54-56(50,51)53-39-42(47)38-46)40-52-44(48)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,42-43,46-47H,3-10,12,14-16,18,20-41H2,1-2H3,(H,50,51)/b13-11-,19-17-/t42-,43+/m0/s1

InChIKey

CELJHNIBLWLUFN-QKVMJMSWSA-N

Compound name

[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-nonadecanoyloxypropan-2-yl] (11Z,14Z)-icosa-11,14-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]+	817.59528	295.7
[M+Na]+	839.57722	294.7
[M-H]-	815.58072	285.5
[M+NH4]+	834.62182	300.8
[M+K]+	855.55116	299.7
[M+H-H2O]+	799.58526	285.1
[M+HCOO]-	861.58620	291.2
[M+CH3COO]-	875.60185	293.7
[M+Na-2H]-	837.56267	271.7
[M]+	816.58745	294.9
[M]-	816.58855	294.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

817.59528

295.7

[M+Na]+

839.57722

294.7

[M-H]-

815.58072

285.5

[M+NH4]+

834.62182

300.8

[M+K]+

855.55116

299.7

[M+H-H2O]+

799.58526

285.1

[M+HCOO]-

861.58620

291.2

[M+CH3COO]-

875.60185

293.7

[M+Na-2H]-

837.56267

271.7

[M]+

816.58745

294.9

[M]-

816.58855

294.9

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

Pg(19:0/20:2(11z,14z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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