PubChemLite - Pg(o-20:0/18:0) (C44H89O9P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C44H89O9P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-37-50-40-43(41-52-54(48,49)51-39-42(46)38-45)53-44(47)36-34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h42-43,45-46H,3-41H2,1-2H3,(H,48,49)/t42-,43+/m0/s1

InChIKey

OJMQPGQKRVCMSB-WZYYJWNZSA-N

Compound name

[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-icosoxypropan-2-yl] octadecanoate

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]+	793.63173	295.5
[M+Na]+	815.61367	292.9
[M-H]-	791.61717	281.0
[M+NH4]+	810.65827	297.3
[M+K]+	831.58761	298.4
[M+H-H2O]+	775.62171	284.1
[M+HCOO]-	837.62265	291.4
[M+CH3COO]-	851.63830	292.3
[M+Na-2H]-	813.59912	270.1
[M]+	792.62390	294.0
[M]-	792.62500	294.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

793.63173

295.5

[M+Na]+

815.61367

292.9

[M-H]-

791.61717

281.0

[M+NH4]+

810.65827

297.3

[M+K]+

831.58761

298.4

[M+H-H2O]+

775.62171

284.1

[M+HCOO]-

837.62265

291.4

[M+CH3COO]-

851.63830

292.3

[M+Na-2H]-

813.59912

270.1

[M]+

792.62390

294.0

[M]-

792.62500

294.0

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

Pg(o-20:0/18:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe