PubChemLite - Pg(20:4(5z,8z,11z,14z)/19:0) (C45H81O10P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCC(=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/C45H81O10P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-44(48)52-40-43(41-54-56(50,51)53-39-42(47)38-46)55-45(49)37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,23-24,28,30,42-43,46-47H,3-10,12,14-16,18,20-22,25-27,29,31-41H2,1-2H3,(H,50,51)/b13-11-,19-17-,24-23-,30-28-/t42-,43+/m0/s1

InChIKey

WHQCPNUEGBSIEC-YAHSEVICSA-N

Compound name

[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-nonadecanoyloxypropyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate

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]+	813.56404	291.6
[M+Na]+	835.54598	291.8
[M-H]-	811.54948	283.0
[M+NH4]+	830.59058	297.3
[M+K]+	851.51992	295.8
[M+H-H2O]+	795.55402	281.1
[M+HCOO]-	857.55496	288.8
[M+CH3COO]-	871.57061	291.5
[M+Na-2H]-	833.53143	268.6
[M]+	812.55621	290.4
[M]-	812.55731	290.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

813.56404

291.6

[M+Na]+

835.54598

291.8

[M-H]-

811.54948

283.0

[M+NH4]+

830.59058

297.3

[M+K]+

851.51992

295.8

[M+H-H2O]+

795.55402

281.1

[M+HCOO]-

857.55496

288.8

[M+CH3COO]-

871.57061

291.5

[M+Na-2H]-

833.53143

268.6

[M]+

812.55621

290.4

[M]-

812.55731

290.4

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)/19:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe