PubChemLite - Pg(o-20:0/20:0) (C46H93O9P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OC[C@H](CO)O)OC(=O)CCCCCCCCCCCCCCCCCCC

InChI

InChI=1S/C46H93O9P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-52-42-45(43-54-56(50,51)53-41-44(48)40-47)55-46(49)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h44-45,47-48H,3-43H2,1-2H3,(H,50,51)/t44-,45+/m0/s1

InChIKey

QKNAYSVTMGWXHC-YWPUXERESA-N

Compound name

[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-icosoxypropan-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]+	821.66298	301.8
[M+Na]+	843.64492	298.8
[M-H]-	819.64842	286.6
[M+NH4]+	838.68952	303.6
[M+K]+	859.61886	305.2
[M+H-H2O]+	803.65296	290.2
[M+HCOO]-	865.65390	296.9
[M+CH3COO]-	879.66955	297.4
[M+Na-2H]-	841.63037	275.6
[M]+	820.65515	300.6
[M]-	820.65625	300.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

821.66298

301.8

[M+Na]+

843.64492

298.8

[M-H]-

819.64842

286.6

[M+NH4]+

838.68952

303.6

[M+K]+

859.61886

305.2

[M+H-H2O]+

803.65296

290.2

[M+HCOO]-

865.65390

296.9

[M+CH3COO]-

879.66955

297.4

[M+Na-2H]-

841.63037

275.6

[M]+

820.65515

300.6

[M]-

820.65625

300.6

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

Pg(o-20:0/20:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe