PubChemLite - Pg(20:4(5z,8z,11z,14z)/22:0) (C48H87O10P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCCC(=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/C48H87O10P/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/h12,14,18,20,25,27,31,33,45-46,49-50H,3-11,13,15-17,19,21-24,26,28-30,32,34-44H2,1-2H3,(H,53,54)/b14-12-,20-18-,27-25-,33-31-/t45-,46+/m0/s1

InChIKey

JQRJSWBOEZSABM-ZJRDSLLBSA-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] docosanoate

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]+	855.61098	300.8
[M+Na]+	877.59292	300.6
[M-H]-	853.59642	291.2
[M+NH4]+	872.63752	306.5
[M+K]+	893.56686	305.8
[M+H-H2O]+	837.60096	290.0
[M+HCOO]-	899.60190	296.9
[M+CH3COO]-	913.61755	299.1
[M+Na-2H]-	875.57837	276.7
[M]+	854.60315	300.1
[M]-	854.60425	300.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

855.61098

300.8

[M+Na]+

877.59292

300.6

[M-H]-

853.59642

291.2

[M+NH4]+

872.63752

306.5

[M+K]+

893.56686

305.8

[M+H-H2O]+

837.60096

290.0

[M+HCOO]-

899.60190

296.9

[M+CH3COO]-

913.61755

299.1

[M+Na-2H]-

875.57837

276.7

[M]+

854.60315

300.1

[M]-

854.60425

300.1

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)/22:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe