PubChemLite - Tg(20:0/8:0/i-18:0) (C49H94O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCC

InChI

InChI=1S/C49H94O6/c1-5-7-9-11-12-13-14-15-16-17-18-19-23-26-29-33-36-40-47(50)53-43-46(55-49(52)42-38-31-10-8-6-2)44-54-48(51)41-37-34-30-27-24-21-20-22-25-28-32-35-39-45(3)4/h45-46H,5-44H2,1-4H3/t46-/m0/s1

InChIKey

MBLPUCBOIGWKMZ-DXQCBLCSSA-N

Compound name

[(2S)-3-(16-methylheptadecanoyloxy)-2-octanoyloxypropyl] 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]+	779.71228	300.1
[M+Na]+	801.69422	304.6
[M-H]-	777.69772	286.0
[M+NH4]+	796.73882	308.5
[M+K]+	817.66816	311.9
[M+H-H2O]+	761.70226	301.5
[M+HCOO]-	823.70320	294.7
[M+CH3COO]-	837.71885	299.5
[M+Na-2H]-	799.67967	280.6
[M]+	778.70445	301.7
[M]-	778.70555	301.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

779.71228

300.1

[M+Na]+

801.69422

304.6

[M-H]-

777.69772

286.0

[M+NH4]+

796.73882

308.5

[M+K]+

817.66816

311.9

[M+H-H2O]+

761.70226

301.5

[M+HCOO]-

823.70320

294.7

[M+CH3COO]-

837.71885

299.5

[M+Na-2H]-

799.67967

280.6

[M]+

778.70445

301.7

[M]-

778.70555

301.7

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

Tg(20:0/8:0/i-18:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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