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

Structural Information

Molecular Formula

SMILES

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

InChI

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

InChIKey

HRYIAOKVVHHJCF-GGEHFJKESA-N

Compound name

[(2S)-3-hydroxy-2-(18-methylicosanoyloxy)propyl] 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(i-22:0/a-21:0/0:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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