PubChemLite - Tg(20:0/a-17:0/a-13:0) (C53H102O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCC(C)CC

InChI

InChI=1S/C53H102O6/c1-6-9-10-11-12-13-14-15-16-17-18-19-20-24-27-33-38-43-51(54)57-46-50(47-58-52(55)44-39-34-30-29-32-37-42-49(5)8-3)59-53(56)45-40-35-28-25-22-21-23-26-31-36-41-48(4)7-2/h48-50H,6-47H2,1-5H3/t48?,49?,50-/m0/s1

InChIKey

YPOGWVGLMQRDPU-ZABJOTOOSA-N

Compound name

[(2S)-3-(10-methyldodecanoyloxy)-2-(14-methylhexadecanoyloxy)propyl] icosanoate

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]+	835.77492	311.6
[M+Na]+	857.75686	316.0
[M-H]-	833.76036	297.6
[M+NH4]+	852.80146	321.6
[M+K]+	873.73080	325.4
[M+H-H2O]+	817.76490	313.2
[M+HCOO]-	879.76584	302.4
[M+CH3COO]-	893.78149	310.0
[M+Na-2H]-	855.74231	291.3
[M]+	834.76709	313.9
[M]-	834.76819	313.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

835.77492

311.6

[M+Na]+

857.75686

316.0

[M-H]-

833.76036

297.6

[M+NH4]+

852.80146

321.6

[M+K]+

873.73080

325.4

[M+H-H2O]+

817.76490

313.2

[M+HCOO]-

879.76584

302.4

[M+CH3COO]-

893.78149

310.0

[M+Na-2H]-

855.74231

291.3

[M]+

834.76709

313.9

[M]-

834.76819

313.9

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

Tg(20:0/a-17:0/a-13:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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