PubChemLite - Dg(a-21:0/i-22:0/0:0) (C46H90O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C46H90O5/c1-5-43(4)37-33-29-25-21-17-13-10-11-14-18-22-26-30-34-38-45(48)50-41-44(40-47)51-46(49)39-35-31-27-23-19-15-9-7-6-8-12-16-20-24-28-32-36-42(2)3/h42-44,47H,5-41H2,1-4H3/t43?,44-/m0/s1

InChIKey

SIUIMTNVBMRVAA-GGEHFJKESA-N

Compound name

[(2S)-1-hydroxy-3-(18-methylicosanoyloxy)propan-2-yl] 20-methylhenicosanoate

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]+	723.68611	293.7
[M+Na]+	745.66805	293.2
[M+NH4]+	740.71265	295.8
[M+K]+	761.64199	294.9
[M-H]-	721.67155	278.1
[M+Na-2H]-	743.65350	289.8
[M]+	722.67828	289.9
[M]-	722.67938	289.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

723.68611

293.7

[M+Na]+

745.66805

293.2

[M+NH4]+

740.71265

295.8

[M+K]+

761.64199

294.9

[M-H]-

721.67155

278.1

[M+Na-2H]-

743.65350

289.8

[M]+

722.67828

289.9

[M]-

722.67938

289.9

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-22:0/0:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe