PubChemLite - Pg(16:0/20:0) (C42H83O10P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OC[C@H](CO)O

InChI

InChI=1S/C42H83O10P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-42(46)52-40(38-51-53(47,48)50-36-39(44)35-43)37-49-41(45)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h39-40,43-44H,3-38H2,1-2H3,(H,47,48)/t39-,40+/m0/s1

InChIKey

KSRFHCUKUWGRGC-IOLBBIBUSA-N

Compound name

[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-hexadecanoyloxypropan-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]+	779.57968	290.7
[M+Na]+	801.56162	289.0
[M-H]-	777.56512	280.0
[M+NH4]+	796.60622	295.2
[M+K]+	817.53556	293.6
[M+H-H2O]+	761.56966	280.2
[M+HCOO]-	823.57060	285.6
[M+CH3COO]-	837.58625	288.2
[M+Na-2H]-	799.54707	266.7
[M]+	778.57185	289.9
[M]-	778.57295	289.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

779.57968

290.7

[M+Na]+

801.56162

289.0

[M-H]-

777.56512

280.0

[M+NH4]+

796.60622

295.2

[M+K]+

817.53556

293.6

[M+H-H2O]+

761.56966

280.2

[M+HCOO]-

823.57060

285.6

[M+CH3COO]-

837.58625

288.2

[M+Na-2H]-

799.54707

266.7

[M]+

778.57185

289.9

[M]-

778.57295

289.9

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

Pg(16:0/20:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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