PubChemLite - Tg(13:0/21:0/18:0) (C55H106O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC

InChI

InChI=1S/C55H106O6/c1-4-7-10-13-16-19-22-24-26-27-28-30-32-34-37-40-43-46-49-55(58)61-52(50-59-53(56)47-44-41-38-35-21-18-15-12-9-6-3)51-60-54(57)48-45-42-39-36-33-31-29-25-23-20-17-14-11-8-5-2/h52H,4-51H2,1-3H3/t52-/m0/s1

InChIKey

YJOJZMPMTWKEQY-MPLRIKRWSA-N

Compound name

[(2S)-1-octadecanoyloxy-3-tridecanoyloxypropan-2-yl] henicosanoate

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	319.2
[M+Na]+	885.78817	322.2
[M-H]-	861.79167	301.4
[M+NH4]+	880.83277	326.0
[M+K]+	901.76211	331.5
[M+H-H2O]+	845.79621	319.5
[M+HCOO]-	907.79715	314.1
[M+CH3COO]-	921.81280	313.9
[M+Na-2H]-	883.77362	296.8
[M]+	862.79840	321.1
[M]-	862.79950	321.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

863.80623

319.2

[M+Na]+

885.78817

322.2

[M-H]-

861.79167

301.4

[M+NH4]+

880.83277

326.0

[M+K]+

901.76211

331.5

[M+H-H2O]+

845.79621

319.5

[M+HCOO]-

907.79715

314.1

[M+CH3COO]-

921.81280

313.9

[M+Na-2H]-

883.77362

296.8

[M]+

862.79840

321.1

[M]-

862.79950

321.1

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

Tg(13:0/21:0/18:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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