PubChemLite - Tg 20:0_22:0

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C69H134O6/c1-4-7-10-13-16-19-22-25-28-31-33-34-36-38-41-44-47-50-53-56-59-62-68(71)74-65-66(64-73-67(70)61-58-55-52-49-46-43-40-37-30-27-24-21-18-15-12-9-6-3)75-69(72)63-60-57-54-51-48-45-42-39-35-32-29-26-23-20-17-14-11-8-5-2/h66H,4-65H2,1-3H3/t66-/m0/s1

InChIKey

TXKQCFLLXMZPIK-FGKSCKJQSA-N

Compound name

[(2S)-2-docosanoyloxy-3-icosanoyloxypropyl] tetracosanoate

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]+	1060.0254	359.0
[M+Na]+	1082.0073	359.9
[M-H]-	1058.0108	336.2
[M+NH4]+	1077.0519	366.0
[M+K]+	1097.9813	374.7
[M+H-H2O]+	1042.0154	358.2
[M+HCOO]-	1104.0163	349.1
[M+CH3COO]-	1118.0320	346.5
[M+Na-2H]-	1079.9928	332.0
[M]+	1059.0176	363.0
[M]-	1059.0186	363.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1060.0254

359.0

[M+Na]+

1082.0073

359.9

[M-H]-

1058.0108

336.2

[M+NH4]+

1077.0519

366.0

[M+K]+

1097.9813

374.7

[M+H-H2O]+

1042.0154

358.2

[M+HCOO]-

1104.0163

349.1

[M+CH3COO]-

1118.0320

346.5

[M+Na-2H]-

1079.9928

332.0

[M]+

1059.0176

363.0

[M]-

1059.0186

363.0

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

Tg 20:0_22:0_24:0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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