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

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C46H90O5/c1-42(2)36-32-28-24-20-16-12-8-5-6-10-15-19-23-27-31-35-39-46(49)51-44(40-47)41-50-45(48)38-34-30-26-22-18-14-11-7-9-13-17-21-25-29-33-37-43(3)4/h42-44,47H,5-41H2,1-4H3/t44-/m0/s1

InChIKey

YLZPIBWZSLPBOA-SJARJILFSA-N

Compound name

[(2S)-1-hydroxy-3-(19-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	288.3
[M+Na]+	745.66805	292.2
[M-H]-	721.67155	273.5
[M+NH4]+	740.71265	293.3
[M+K]+	761.64199	298.9
[M+H-H2O]+	705.67609	288.6
[M+HCOO]-	767.67703	281.5
[M+CH3COO]-	781.69268	289.2
[M+Na-2H]-	743.65350	269.1
[M]+	722.67828	288.3
[M]-	722.67938	288.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

723.68611

288.3

[M+Na]+

745.66805

292.2

[M-H]-

721.67155

273.5

[M+NH4]+

740.71265

293.3

[M+K]+

761.64199

298.9

[M+H-H2O]+

705.67609

288.6

[M+HCOO]-

767.67703

281.5

[M+CH3COO]-

781.69268

289.2

[M+Na-2H]-

743.65350

269.1

[M]+

722.67828

288.3

[M]-

722.67938

288.3

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

Dg(i-21:0/i-22:0/0:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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