PubChemLite - Tg(i-21:0/a-21:0/a-17:0)[rac] (C62H120O6)

Structural Information

Molecular Formula

SMILES

CCC(C)CCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCCCCCC(C)CC

InChI

InChI=1S/C62H120O6/c1-7-57(5)49-43-37-31-25-19-15-12-13-17-21-29-35-41-47-53-62(65)68-59(55-67-61(64)52-46-40-34-28-23-22-26-32-38-44-50-58(6)8-2)54-66-60(63)51-45-39-33-27-20-16-11-9-10-14-18-24-30-36-42-48-56(3)4/h56-59H,7-55H2,1-6H3/t57?,58?,59-/m0/s1

InChIKey

WZJGGRLHQVSYGN-UEKSNDEUSA-N

Compound name

[(2S)-1-(14-methylhexadecanoyloxy)-3-(19-methylicosanoyloxy)propan-2-yl] 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]+	961.91578	336.8
[M+Na]+	983.89772	340.4
[M-H]-	959.90122	321.3
[M+NH4]+	978.94232	348.6
[M+K]+	999.87166	354.0
[M+H-H2O]+	943.90576	338.4
[M+HCOO]-	1005.9067	322.2
[M+CH3COO]-	1019.9224	331.9
[M+Na-2H]-	981.88317	314.3
[M]+	960.90795	340.7
[M]-	960.90905	340.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

961.91578

336.8

[M+Na]+

983.89772

340.4

[M-H]-

959.90122

321.3

[M+NH4]+

978.94232

348.6

[M+K]+

999.87166

354.0

[M+H-H2O]+

943.90576

338.4

[M+HCOO]-

1005.9067

322.2

[M+CH3COO]-

1019.9224

331.9

[M+Na-2H]-

981.88317

314.3

[M]+

960.90795

340.7

[M]-

960.90905

340.7

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

Tg(i-21:0/a-21:0/a-17:0)[rac]

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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