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

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C)O

InChI

InChI=1S/C48H94O5/c1-4-5-6-7-8-9-10-11-12-13-17-20-23-26-29-32-35-38-41-47(50)52-43-46(49)44-53-48(51)42-39-36-33-30-27-24-21-18-15-14-16-19-22-25-28-31-34-37-40-45(2)3/h45-46,49H,4-44H2,1-3H3/t46-/m0/s1

InChIKey

PETDAUHISMWNDF-DXQCBLCSSA-N

Compound name

[(2S)-3-henicosanoyloxy-2-hydroxypropyl] 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	295.5
[M+Na]+	773.69936	298.5
[M-H]-	749.70286	278.4
[M+NH4]+	768.74396	298.9
[M+K]+	789.67330	305.6
[M+H-H2O]+	733.70740	295.0
[M+HCOO]-	795.70834	290.4
[M+CH3COO]-	809.72399	293.8
[M+Na-2H]-	771.68481	274.8
[M]+	750.70959	295.3
[M]-	750.71069	295.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

751.71742

295.5

[M+Na]+

773.69936

298.5

[M-H]-

749.70286

278.4

[M+NH4]+

768.74396

298.9

[M+K]+

789.67330

305.6

[M+H-H2O]+

733.70740

295.0

[M+HCOO]-

795.70834

290.4

[M+CH3COO]-

809.72399

293.8

[M+Na-2H]-

771.68481

274.8

[M]+

750.70959

295.3

[M]-

750.71069

295.3

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe