PubChemLite - Tg(20:0/18:0/21:0) (C62H120O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C62H120O6/c1-4-7-10-13-16-19-22-25-28-30-32-35-37-40-43-46-49-52-55-61(64)67-58-59(68-62(65)56-53-50-47-44-41-38-33-27-24-21-18-15-12-9-6-3)57-66-60(63)54-51-48-45-42-39-36-34-31-29-26-23-20-17-14-11-8-5-2/h59H,4-58H2,1-3H3/t59-/m0/s1

InChIKey

BPRHURLYUHOINM-MNPYLUJASA-N

Compound name

[(2S)-3-icosanoyloxy-2-octadecanoyloxypropyl] 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]+	961.91578	339.7
[M+Na]+	983.89772	341.6
[M-H]-	959.90122	319.4
[M+NH4]+	978.94232	346.6
[M+K]+	999.87166	353.7
[M+H-H2O]+	943.90576	339.4
[M+HCOO]-	1005.9067	332.2
[M+CH3COO]-	1019.9224	330.7
[M+Na-2H]-	981.88317	314.9
[M]+	960.90795	342.5
[M]-	960.90905	342.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

961.91578

339.7

[M+Na]+

983.89772

341.6

[M-H]-

959.90122

319.4

[M+NH4]+

978.94232

346.6

[M+K]+

999.87166

353.7

[M+H-H2O]+

943.90576

339.4

[M+HCOO]-

1005.9067

332.2

[M+CH3COO]-

1019.9224

330.7

[M+Na-2H]-

981.88317

314.9

[M]+

960.90795

342.5

[M]-

960.90905

342.5

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

Tg(20:0/18:0/21:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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