Dg(a-25:0/a-15:0/0:0) (C43H84O5)

Structural Information

Molecular Formula

SMILES

CCC(C)CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCC(C)CC

InChI

InChI=1S/C43H84O5/c1-5-39(3)33-29-25-21-17-15-13-11-9-7-8-10-12-14-16-18-23-27-31-35-42(45)47-38-41(37-44)48-43(46)36-32-28-24-20-19-22-26-30-34-40(4)6-2/h39-41,44H,5-38H2,1-4H3/t39?,40?,41-/m0/s1

InChIKey

KGPURRSYMDXZOW-OILUCNTLSA-N

Compound name

[(2S)-3-hydroxy-2-(12-methyltetradecanoyloxy)propyl] 22-methyltetracosanoate

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]+	681.639176	278.6
[M+Na]+	703.621118	283.0
[M-H]-	679.624624	264.9
[M+NH4]+	698.665723	283.7
[M+K]+	719.595058	288.5
[M+H-H2O]+	663.629160	279.2
[M+HCOO]-	725.630101	273.0
[M+CH3COO]-	739.645751	281.3
[M+Na-2H]-	701.606566	260.6
[M]+	680.63135142	278.5
[M]-	680.63244858	278.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

681.639176

278.6

[M+Na]+

703.621118

283.0

[M-H]-

679.624624

264.9

[M+NH4]+

698.665723

283.7

[M+K]+

719.595058

288.5

[M+H-H2O]+

663.629160

279.2

[M+HCOO]-

725.630101

273.0

[M+CH3COO]-

739.645751

281.3

[M+Na-2H]-

701.606566

260.6

[M]+

680.63135142

278.5

[M]-

680.63244858

278.5

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

Dg(a-25:0/a-15:0/0:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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