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

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC

InChI

InChI=1S/C47H92O5/c1-4-6-7-8-9-10-11-12-13-19-23-26-29-32-35-38-41-47(50)52-45(42-48)43-51-46(49)40-37-34-31-28-25-22-20-17-15-14-16-18-21-24-27-30-33-36-39-44(3)5-2/h44-45,48H,4-43H2,1-3H3/t44?,45-/m0/s1

InChIKey

GMMHOFCTWHDXKE-AXFIPLKASA-N

Compound name

[(2S)-3-hydroxy-2-nonadecanoyloxypropyl] 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]+	737.701736	292.4
[M+Na]+	759.683678	295.5
[M-H]-	735.687184	275.6
[M+NH4]+	754.728283	295.7
[M+K]+	775.657618	302.1
[M+H-H2O]+	719.691720	291.9
[M+HCOO]-	781.692661	287.6
[M+CH3COO]-	795.708311	291.2
[M+Na-2H]-	757.669126	272.1
[M]+	736.69391142	292.1
[M]-	736.69500858	292.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

737.701736

292.4

[M+Na]+

759.683678

295.5

[M-H]-

735.687184

275.6

[M+NH4]+

754.728283

295.7

[M+K]+

775.657618

302.1

[M+H-H2O]+

719.691720

291.9

[M+HCOO]-

781.692661

287.6

[M+CH3COO]-

795.708311

291.2

[M+Na-2H]-

757.669126

272.1

[M]+

736.69391142

292.1

[M]-

736.69500858

292.1

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

Dg(a-25:0/19:0/0:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe