PubChemLite - Tg(i-19:0/i-21:0/i-12:0) (C55H106O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C55H106O6/c1-49(2)41-35-29-23-19-15-11-8-7-9-13-18-22-26-34-40-46-55(58)61-52(48-60-54(57)45-39-33-28-27-31-37-43-51(5)6)47-59-53(56)44-38-32-25-21-17-14-10-12-16-20-24-30-36-42-50(3)4/h49-52H,7-48H2,1-6H3/t52-/m0/s1

InChIKey

XTGXTRQEVKQTNC-MPLRIKRWSA-N

Compound name

[(2S)-1-(17-methyloctadecanoyloxy)-3-(10-methylundecanoyloxy)propan-2-yl] 19-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	316.6
[M+Na]+	885.78817	321.2
[M-H]-	861.79167	303.5
[M+NH4]+	880.83277	328.3
[M+K]+	901.76211	332.0
[M+H-H2O]+	845.79621	318.7
[M+HCOO]-	907.79715	304.3
[M+CH3COO]-	921.81280	315.4
[M+Na-2H]-	883.77362	296.4
[M]+	862.79840	319.5
[M]-	862.79950	319.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

863.80623

316.6

[M+Na]+

885.78817

321.2

[M-H]-

861.79167

303.5

[M+NH4]+

880.83277

328.3

[M+K]+

901.76211

332.0

[M+H-H2O]+

845.79621

318.7

[M+HCOO]-

907.79715

304.3

[M+CH3COO]-

921.81280

315.4

[M+Na-2H]-

883.77362

296.4

[M]+

862.79840

319.5

[M]-

862.79950

319.5

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

Tg(i-19:0/i-21:0/i-12:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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