PubChemLite - Tg(a-21:0/a-13:0/18:0)[rac] (C55H106O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCC(C)CC

InChI

InChI=1S/C55H106O6/c1-6-9-10-11-12-13-14-15-16-20-23-26-29-35-40-45-53(56)59-48-52(61-55(58)47-42-37-32-31-34-39-44-51(5)8-3)49-60-54(57)46-41-36-30-27-24-21-18-17-19-22-25-28-33-38-43-50(4)7-2/h50-52H,6-49H2,1-5H3/t50?,51?,52-/m1/s1

InChIKey

BUMFOPDVSZOUNB-QEKISPCISA-N

Compound name

[(2R)-2-(10-methyldodecanoyloxy)-3-octadecanoyloxypropyl] 18-methylicosanoate

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]+	863.80623	317.6
[M+Na]+	885.78817	321.7
[M-H]-	861.79167	302.9
[M+NH4]+	880.83277	327.7
[M+K]+	901.76211	332.0
[M+H-H2O]+	845.79621	319.1
[M+HCOO]-	907.79715	307.7
[M+CH3COO]-	921.81280	314.9
[M+Na-2H]-	883.77362	296.6
[M]+	862.79840	320.1
[M]-	862.79950	320.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

863.80623

317.6

[M+Na]+

885.78817

321.7

[M-H]-

861.79167

302.9

[M+NH4]+

880.83277

327.7

[M+K]+

901.76211

332.0

[M+H-H2O]+

845.79621

319.1

[M+HCOO]-

907.79715

307.7

[M+CH3COO]-

921.81280

314.9

[M+Na-2H]-

883.77362

296.6

[M]+

862.79840

320.1

[M]-

862.79950

320.1

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

Tg(a-21:0/a-13:0/18:0)[rac]

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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