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

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C53H102O6/c1-5-8-10-12-14-16-18-20-22-23-24-26-27-29-31-36-40-44-51(54)57-47-50(48-58-52(55)45-41-37-34-33-35-39-43-49(4)7-3)59-53(56)46-42-38-32-30-28-25-21-19-17-15-13-11-9-6-2/h49-50H,5-48H2,1-4H3/t49?,50-/m0/s1

InChIKey

JKEXIUWMBYFERQ-GOOVXGPGSA-N

Compound name

[(2S)-2-heptadecanoyloxy-3-(10-methyldodecanoyloxy)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	312.4
[M+Na]+	857.75686	316.3
[M-H]-	833.76036	296.9
[M+NH4]+	852.80146	320.9
[M+K]+	873.73080	325.2
[M+H-H2O]+	817.76490	313.5
[M+HCOO]-	879.76584	305.6
[M+CH3COO]-	893.78149	309.5
[M+Na-2H]-	855.74231	291.4
[M]+	834.76709	314.4
[M]-	834.76819	314.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

835.77492

312.4

[M+Na]+

857.75686

316.3

[M-H]-

833.76036

296.9

[M+NH4]+

852.80146

320.9

[M+K]+

873.73080

325.2

[M+H-H2O]+

817.76490

313.5

[M+HCOO]-

879.76584

305.6

[M+CH3COO]-

893.78149

309.5

[M+Na-2H]-

855.74231

291.4

[M]+

834.76709

314.4

[M]-

834.76819

314.4

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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