PubChemLite - Tg(21:0/13:0/22:0) (C59H114O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCC

InChI

InChI=1S/C59H114O6/c1-4-7-10-13-16-19-22-24-26-28-30-32-34-36-38-41-43-46-49-52-58(61)64-55-56(65-59(62)53-50-47-44-39-21-18-15-12-9-6-3)54-63-57(60)51-48-45-42-40-37-35-33-31-29-27-25-23-20-17-14-11-8-5-2/h56H,4-55H2,1-3H3/t56-/m0/s1

InChIKey

ZMQHPTPAFXFHDR-UWGNJQTFSA-N

Compound name

[(2S)-3-henicosanoyloxy-2-tridecanoyloxypropyl] 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	331.1
[M+Na]+	941.85072	333.5
[M-H]-	917.85422	311.8
[M+NH4]+	936.89532	337.9
[M+K]+	957.82466	344.3
[M+H-H2O]+	901.85876	331.0
[M+HCOO]-	963.85970	324.5
[M+CH3COO]-	977.87535	323.6
[M+Na-2H]-	939.83617	307.3
[M]+	918.86095	333.5
[M]-	918.86205	333.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

919.86878

331.1

[M+Na]+

941.85072

333.5

[M-H]-

917.85422

311.8

[M+NH4]+

936.89532

337.9

[M+K]+

957.82466

344.3

[M+H-H2O]+

901.85876

331.0

[M+HCOO]-

963.85970

324.5

[M+CH3COO]-

977.87535

323.6

[M+Na-2H]-

939.83617

307.3

[M]+

918.86095

333.5

[M]-

918.86205

333.5

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

Tg(21:0/13:0/22:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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