PubChemLite - Dg(i-19:0/a-25:0/0:0) (C47H92O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C47H92O5/c1-5-44(4)38-34-30-26-22-18-14-10-8-6-7-9-11-15-20-24-28-32-36-40-47(50)52-45(41-48)42-51-46(49)39-35-31-27-23-19-16-12-13-17-21-25-29-33-37-43(2)3/h43-45,48H,5-42H2,1-4H3/t44?,45-/m0/s1

InChIKey

FHRYIHZBPKKHJW-AXFIPLKASA-N

Compound name

[(2S)-1-hydroxy-3-(17-methyloctadecanoyloxy)propan-2-yl] 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]+	737.70174	291.5
[M+Na]+	759.68368	295.2
[M-H]-	735.68718	276.3
[M+NH4]+	754.72828	296.5
[M+K]+	775.65762	302.3
[M+H-H2O]+	719.69172	291.7
[M+HCOO]-	781.69266	284.3
[M+CH3COO]-	795.70831	291.8
[M+Na-2H]-	757.66913	271.9
[M]+	736.69391	291.5
[M]-	736.69501	291.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

737.70174

291.5

[M+Na]+

759.68368

295.2

[M-H]-

735.68718

276.3

[M+NH4]+

754.72828

296.5

[M+K]+

775.65762

302.3

[M+H-H2O]+

719.69172

291.7

[M+HCOO]-

781.69266

284.3

[M+CH3COO]-

795.70831

291.8

[M+Na-2H]-

757.66913

271.9

[M]+

736.69391

291.5

[M]-

736.69501

291.5

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/a-25:0/0:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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