PubChemLite - Dg(a-21:0/i-24:0/0:0) (C48H94O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C48H94O5/c1-5-45(4)39-35-31-27-23-19-15-12-13-16-20-24-28-32-36-40-47(50)52-43-46(42-49)53-48(51)41-37-33-29-25-21-17-11-9-7-6-8-10-14-18-22-26-30-34-38-44(2)3/h44-46,49H,5-43H2,1-4H3/t45?,46-/m0/s1

InChIKey

XMGPZLFPLHWGHW-RIVVNBGWSA-N

Compound name

[(2S)-1-hydroxy-3-(18-methylicosanoyloxy)propan-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]+	751.71742	294.6
[M+Na]+	773.69936	298.2
[M-H]-	749.70286	279.1
[M+NH4]+	768.74396	299.7
[M+K]+	789.67330	305.7
[M+H-H2O]+	733.70740	294.7
[M+HCOO]-	795.70834	287.1
[M+CH3COO]-	809.72399	294.4
[M+Na-2H]-	771.68481	274.7
[M]+	750.70959	294.7
[M]-	750.71069	294.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

751.71742

294.6

[M+Na]+

773.69936

298.2

[M-H]-

749.70286

279.1

[M+NH4]+

768.74396

299.7

[M+K]+

789.67330

305.7

[M+H-H2O]+

733.70740

294.7

[M+HCOO]-

795.70834

287.1

[M+CH3COO]-

809.72399

294.4

[M+Na-2H]-

771.68481

274.7

[M]+

750.70959

294.7

[M]-

750.71069

294.7

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

Dg(a-21:0/i-24:0/0:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe