PubChemLite - Dg(i-19:0/21:0/0:0) (C43H84O5)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCCCCC(C)C

InChI

InChI=1S/C43H84O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-18-22-25-28-31-34-37-43(46)48-41(38-44)39-47-42(45)36-33-30-27-24-21-19-16-17-20-23-26-29-32-35-40(2)3/h40-41,44H,4-39H2,1-3H3/t41-/m0/s1

InChIKey

FPLYKEAPHIDNOE-RWYGWLOXSA-N

Compound name

[(2S)-1-hydroxy-3-(17-methyloctadecanoyloxy)propan-2-yl] henicosanoate

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]+	681.63918	279.5
[M+Na]+	703.62112	283.3
[M-H]-	679.62462	264.2
[M+NH4]+	698.66572	282.9
[M+K]+	719.59506	288.3
[M+H-H2O]+	663.62916	279.4
[M+HCOO]-	725.63010	276.2
[M+CH3COO]-	739.64575	280.7
[M+Na-2H]-	701.60657	260.7
[M]+	680.63135	279.1
[M]-	680.63245	279.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

681.63918

279.5

[M+Na]+

703.62112

283.3

[M-H]-

679.62462

264.2

[M+NH4]+

698.66572

282.9

[M+K]+

719.59506

288.3

[M+H-H2O]+

663.62916

279.4

[M+HCOO]-

725.63010

276.2

[M+CH3COO]-

739.64575

280.7

[M+Na-2H]-

701.60657

260.7

[M]+

680.63135

279.1

[M]-

680.63245

279.1

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

Dg(i-19:0/21:0/0:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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