PubChemLite - Pg(20:1(11z)/20:4(5z,8z,11z,14z)) (C46H81O10P)

Structural Information

Molecular Formula

SMILES

CCCCCCCC/C=C\CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](CO)O)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC

InChI

InChI=1S/C46H81O10P/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/h12,14,17-20,24,26,30,32,43-44,47-48H,3-11,13,15-16,21-23,25,27-29,31,33-42H2,1-2H3,(H,51,52)/b14-12-,19-17-,20-18-,26-24-,32-30-/t43-,44+/m0/s1

InChIKey

FZXHLSYNTSDCNW-MVZJZFHOSA-N

Compound name

[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropyl] (Z)-icos-11-enoate

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]+	825.56404	292.8
[M+Na]+	847.54598	293.4
[M-H]-	823.54948	284.7
[M+NH4]+	842.59058	298.8
[M+K]+	863.51992	297.4
[M+H-H2O]+	807.55402	282.2
[M+HCOO]-	869.55496	290.4
[M+CH3COO]-	883.57061	292.9
[M+Na-2H]-	845.53143	269.9
[M]+	824.55621	291.5
[M]-	824.55731	291.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

825.56404

292.8

[M+Na]+

847.54598

293.4

[M-H]-

823.54948

284.7

[M+NH4]+

842.59058

298.8

[M+K]+

863.51992

297.4

[M+H-H2O]+

807.55402

282.2

[M+HCOO]-

869.55496

290.4

[M+CH3COO]-

883.57061

292.9

[M+Na-2H]-

845.53143

269.9

[M]+

824.55621

291.5

[M]-

824.55731

291.5

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

Pg(20:1(11z)/20:4(5z,8z,11z,14z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe