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

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C47H92O5/c1-43(2)37-33-29-25-21-17-13-9-7-5-6-8-10-15-19-23-27-31-35-39-46(49)51-42-45(41-48)52-47(50)40-36-32-28-24-20-16-12-11-14-18-22-26-30-34-38-44(3)4/h43-45,48H,5-42H2,1-4H3/t45-/m0/s1

InChIKey

OXROBBFCHLDRDW-GWHBCOKCSA-N

Compound name

[(2S)-3-hydroxy-2-(18-methylnonadecanoyloxy)propyl] 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]+	737.701736	291.5
[M+Na]+	759.683678	295.2
[M-H]-	735.687184	276.3
[M+NH4]+	754.728283	296.5
[M+K]+	775.657618	302.3
[M+H-H2O]+	719.691720	291.7
[M+HCOO]-	781.692661	284.3
[M+CH3COO]-	795.708311	291.8
[M+Na-2H]-	757.669126	271.9
[M]+	736.69391142	291.5
[M]-	736.69500858	291.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

737.701736

291.5

[M+Na]+

759.683678

295.2

[M-H]-

735.687184

276.3

[M+NH4]+

754.728283

296.5

[M+K]+

775.657618

302.3

[M+H-H2O]+

719.691720

291.7

[M+HCOO]-

781.692661

284.3

[M+CH3COO]-

795.708311

291.8

[M+Na-2H]-

757.669126

271.9

[M]+

736.69391142

291.5

[M]-

736.69500858

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe