PubChemLite - Pg(20:4(5z,8z,11z,14z)/20:0) (C46H83O10P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCC(=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/C46H83O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-45(49)53-41-44(42-55-57(51,52)54-40-43(48)39-47)56-46(50)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,23,25,29,31,43-44,47-48H,3-10,12,14-16,18,20-22,24,26-28,30,32-42H2,1-2H3,(H,51,52)/b13-11-,19-17-,25-23-,31-29-/t43-,44+/m0/s1

InChIKey

YGCQCXXNUIPYGI-XVAVWLDASA-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] 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]+	827.57968	294.7
[M+Na]+	849.56162	294.8
[M-H]-	825.56512	285.8
[M+NH4]+	844.60622	300.4
[M+K]+	865.53556	299.2
[M+H-H2O]+	809.56966	284.1
[M+HCOO]-	871.57060	291.5
[M+CH3COO]-	885.58625	294.0
[M+Na-2H]-	847.54707	271.3
[M]+	826.57185	293.7
[M]-	826.57295	293.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

827.57968

294.7

[M+Na]+

849.56162

294.8

[M-H]-

825.56512

285.8

[M+NH4]+

844.60622

300.4

[M+K]+

865.53556

299.2

[M+H-H2O]+

809.56966

284.1

[M+HCOO]-

871.57060

291.5

[M+CH3COO]-

885.58625

294.0

[M+Na-2H]-

847.54707

271.3

[M]+

826.57185

293.7

[M]-

826.57295

293.7

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)/20:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe