PubChemLite - Pg(p-20:0/19:1(9z)) (C45H87O9P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCC/C=C\OC[C@H](COP(=O)(O)OC[C@H](CO)O)OC(=O)CCCCCCC/C=C\CCCCCCCCC

InChI

InChI=1S/C45H87O9P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-51-41-44(42-53-55(49,50)52-40-43(47)39-46)54-45(48)37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h20,23,36,38,43-44,46-47H,3-19,21-22,24-35,37,39-42H2,1-2H3,(H,49,50)/b23-20-,38-36-/t43-,44+/m0/s1

InChIKey

INMOCSKXUAFDOI-IDUMTGHFSA-N

Compound name

[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-icos-1-enoxy]propan-2-yl] (Z)-nonadec-9-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]+	803.61604	293.9
[M+Na]+	825.59798	292.3
[M-H]-	801.60148	280.7
[M+NH4]+	820.64258	296.3
[M+K]+	841.57192	297.3
[M+H-H2O]+	785.60602	282.5
[M+HCOO]-	847.60696	291.1
[M+CH3COO]-	861.62261	292.7
[M+Na-2H]-	823.58343	269.2
[M]+	802.60821	292.1
[M]-	802.60931	292.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

803.61604

293.9

[M+Na]+

825.59798

292.3

[M-H]-

801.60148

280.7

[M+NH4]+

820.64258

296.3

[M+K]+

841.57192

297.3

[M+H-H2O]+

785.60602

282.5

[M+HCOO]-

847.60696

291.1

[M+CH3COO]-

861.62261

292.7

[M+Na-2H]-

823.58343

269.2

[M]+

802.60821

292.1

[M]-

802.60931

292.1

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

Pg(p-20:0/19:1(9z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe