PubChemLite - Chebi:184968 (C46H90O5)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCCCCCCC(C)C

InChI

InChI=1S/C46H90O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-18-22-25-28-31-34-37-40-46(49)51-44(41-47)42-50-45(48)39-36-33-30-27-24-21-19-16-17-20-23-26-29-32-35-38-43(2)3/h43-44,47H,4-42H2,1-3H3/t44-/m0/s1

InChIKey

FXELGLGUKNKVFN-SJARJILFSA-N

Compound name

[(2S)-1-hydroxy-3-(19-methylicosanoyloxy)propan-2-yl] docosanoate

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]+	723.68611	289.2
[M+Na]+	745.66805	292.5
[M-H]-	721.67155	272.8
[M+NH4]+	740.71265	292.6
[M+K]+	761.64199	298.7
[M+H-H2O]+	705.67609	288.8
[M+HCOO]-	767.67703	284.8
[M+CH3COO]-	781.69268	288.6
[M+Na-2H]-	743.65350	269.3
[M]+	722.67828	288.9
[M]-	722.67938	288.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

723.68611

289.2

[M+Na]+

745.66805

292.5

[M-H]-

721.67155

272.8

[M+NH4]+

740.71265

292.6

[M+K]+

761.64199

298.7

[M+H-H2O]+

705.67609

288.8

[M+HCOO]-

767.67703

284.8

[M+CH3COO]-

781.69268

288.6

[M+Na-2H]-

743.65350

269.3

[M]+

722.67828

288.9

[M]-

722.67938

288.9

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

Chebi:184968

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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