PubChemLite - Pg(i-12:0/i-24:0) (C42H83O10P)

Structural Information

Molecular Formula

SMILES

CC(C)CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC(C)C)COP(=O)(O)OC[C@H](CO)O

InChI

InChI=1S/C42H83O10P/c1-37(2)29-25-21-17-15-13-11-9-7-5-6-8-10-12-14-16-18-24-28-32-42(46)52-40(36-51-53(47,48)50-34-39(44)33-43)35-49-41(45)31-27-23-20-19-22-26-30-38(3)4/h37-40,43-44H,5-36H2,1-4H3,(H,47,48)/t39-,40+/m0/s1

InChIKey

DWEXLBSCEUCMLO-IOLBBIBUSA-N

Compound name

[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-(10-methylundecanoyloxy)propan-2-yl] 22-methyltricosanoate

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	289.7
[M+Na]+	801.56162	289.0
[M-H]-	777.56512	281.9
[M+NH4]+	796.60622	297.3
[M+K]+	817.53556	294.7
[M+H-H2O]+	761.56966	280.3
[M+HCOO]-	823.57060	279.7
[M+CH3COO]-	837.58625	289.4
[M+Na-2H]-	799.54707	267.1
[M]+	778.57185	289.6
[M]-	778.57295	289.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

779.57968

289.7

[M+Na]+

801.56162

289.0

[M-H]-

777.56512

281.9

[M+NH4]+

796.60622

297.3

[M+K]+

817.53556

294.7

[M+H-H2O]+

761.56966

280.3

[M+HCOO]-

823.57060

279.7

[M+CH3COO]-

837.58625

289.4

[M+Na-2H]-

799.54707

267.1

[M]+

778.57185

289.6

[M]-

778.57295

289.6

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

Pg(i-12:0/i-24:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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