PubChemLite - Tg(21:0/i-21:0/i-17:0) (C62H120O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCC(C)C

InChI

InChI=1S/C62H120O6/c1-6-7-8-9-10-11-12-13-14-15-16-19-22-27-32-37-42-47-52-60(63)66-55-59(56-67-61(64)53-48-43-38-33-29-24-26-31-36-41-46-51-58(4)5)68-62(65)54-49-44-39-34-28-23-20-17-18-21-25-30-35-40-45-50-57(2)3/h57-59H,6-56H2,1-5H3/t59-/m0/s1

InChIKey

NWHXBJKHTRQXCS-MNPYLUJASA-N

Compound name

[(2S)-3-(15-methylhexadecanoyloxy)-2-(19-methylicosanoyloxy)propyl] 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	337.9
[M+Na]+	983.89772	341.0
[M-H]-	959.90122	320.8
[M+NH4]+	978.94232	348.1
[M+K]+	999.87166	354.0
[M+H-H2O]+	943.90576	338.9
[M+HCOO]-	1005.9067	325.6
[M+CH3COO]-	1019.9224	331.5
[M+Na-2H]-	981.88317	314.6
[M]+	960.90795	341.4
[M]-	960.90905	341.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

961.91578

337.9

[M+Na]+

983.89772

341.0

[M-H]-

959.90122

320.8

[M+NH4]+

978.94232

348.1

[M+K]+

999.87166

354.0

[M+H-H2O]+

943.90576

338.9

[M+HCOO]-

1005.9067

325.6

[M+CH3COO]-

1019.9224

331.5

[M+Na-2H]-

981.88317

314.6

[M]+

960.90795

341.4

[M]-

960.90905

341.4

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

Tg(21:0/i-21:0/i-17:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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