PubChemLite - Tg(21:0/22:0/i-16:0) (C62H120O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCC(C)C

InChI

InChI=1S/C62H120O6/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39-43-47-51-55-62(65)68-59(57-67-61(64)54-50-46-42-38-35-34-36-40-44-48-52-58(3)4)56-66-60(63)53-49-45-41-37-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h58-59H,5-57H2,1-4H3/t59-/m0/s1

InChIKey

VPEIZUGJRLTTFF-MNPYLUJASA-N

Compound name

[(2S)-1-henicosanoyloxy-3-(14-methylpentadecanoyloxy)propan-2-yl] docosanoate

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	338.9
[M+Na]+	983.89772	341.4
[M-H]-	959.90122	320.1
[M+NH4]+	978.94232	347.4
[M+K]+	999.87166	353.9
[M+H-H2O]+	943.90576	339.2
[M+HCOO]-	1005.9067	329.0
[M+CH3COO]-	1019.9224	331.1
[M+Na-2H]-	981.88317	314.8
[M]+	960.90795	342.0
[M]-	960.90905	342.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

961.91578

338.9

[M+Na]+

983.89772

341.4

[M-H]-

959.90122

320.1

[M+NH4]+

978.94232

347.4

[M+K]+

999.87166

353.9

[M+H-H2O]+

943.90576

339.2

[M+HCOO]-

1005.9067

329.0

[M+CH3COO]-

1019.9224

331.1

[M+Na-2H]-

981.88317

314.8

[M]+

960.90795

342.0

[M]-

960.90905

342.0

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

Tg(21:0/22:0/i-16:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe