PubChemLite - Dg(20:0/i-24:0/0:0) (C47H92O5)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C

InChI

InChI=1S/C47H92O5/c1-4-5-6-7-8-9-10-11-12-15-19-22-25-28-31-34-37-40-46(49)51-43-45(42-48)52-47(50)41-38-35-32-29-26-23-20-17-14-13-16-18-21-24-27-30-33-36-39-44(2)3/h44-45,48H,4-43H2,1-3H3/t45-/m0/s1

InChIKey

PTSTYGRPFTZYOY-GWHBCOKCSA-N

Compound name

[(2S)-1-hydroxy-3-icosanoyloxypropan-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]+	737.70174	292.4
[M+Na]+	759.68368	295.5
[M-H]-	735.68718	275.6
[M+NH4]+	754.72828	295.7
[M+K]+	775.65762	302.1
[M+H-H2O]+	719.69172	291.9
[M+HCOO]-	781.69266	287.6
[M+CH3COO]-	795.70831	291.2
[M+Na-2H]-	757.66913	272.1
[M]+	736.69391	292.1
[M]-	736.69501	292.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

737.70174

292.4

[M+Na]+

759.68368

295.5

[M-H]-

735.68718

275.6

[M+NH4]+

754.72828

295.7

[M+K]+

775.65762

302.1

[M+H-H2O]+

719.69172

291.9

[M+HCOO]-

781.69266

287.6

[M+CH3COO]-

795.70831

291.2

[M+Na-2H]-

757.66913

272.1

[M]+

736.69391

292.1

[M]-

736.69501

292.1

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

Dg(20:0/i-24:0/0:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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