PubChemLite - Tg(22:0/22:0/i-12:0) (C59H114O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCC

InChI

InChI=1S/C59H114O6/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42-46-50-57(60)63-53-56(54-64-58(61)51-47-43-40-39-41-45-49-55(3)4)65-59(62)52-48-44-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h55-56H,5-54H2,1-4H3/t56-/m0/s1

InChIKey

ASUSIHYXGVFYCG-UWGNJQTFSA-N

Compound name

[(2S)-2-docosanoyloxy-3-(10-methylundecanoyloxy)propyl] docosanoate

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]+	919.86878	330.3
[M+Na]+	941.85072	333.2
[M-H]-	917.85422	312.6
[M+NH4]+	936.89532	338.8
[M+K]+	957.82466	344.6
[M+H-H2O]+	901.85876	330.8
[M+HCOO]-	963.85970	321.4
[M+CH3COO]-	977.87535	324.1
[M+Na-2H]-	939.83617	307.2
[M]+	918.86095	333.0
[M]-	918.86205	333.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

919.86878

330.3

[M+Na]+

941.85072

333.2

[M-H]-

917.85422

312.6

[M+NH4]+

936.89532

338.8

[M+K]+

957.82466

344.6

[M+H-H2O]+

901.85876

330.8

[M+HCOO]-

963.85970

321.4

[M+CH3COO]-

977.87535

324.1

[M+Na-2H]-

939.83617

307.2

[M]+

918.86095

333.0

[M]-

918.86205

333.0

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

Tg(22:0/22:0/i-12:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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