PubChemLite - Tg(13:0/16:0/i-18:0) (C50H96O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC(C)C

InChI

InChI=1S/C50H96O6/c1-5-7-9-11-13-15-17-18-23-27-31-35-39-43-50(53)56-47(44-54-48(51)41-37-33-29-25-16-14-12-10-8-6-2)45-55-49(52)42-38-34-30-26-22-20-19-21-24-28-32-36-40-46(3)4/h46-47H,5-45H2,1-4H3/t47-/m0/s1

InChIKey

DOMQPZLJXIHDFU-MFERNQICSA-N

Compound name

[(2S)-2-hexadecanoyloxy-3-tridecanoyloxypropyl] 16-methylheptadecanoate

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]+	793.72798	303.2
[M+Na]+	815.70992	307.5
[M-H]-	791.71342	288.8
[M+NH4]+	810.75452	311.6
[M+K]+	831.68386	315.3
[M+H-H2O]+	775.71796	304.5
[M+HCOO]-	837.71890	297.5
[M+CH3COO]-	851.73455	302.0
[M+Na-2H]-	813.69537	283.3
[M]+	792.72015	304.9
[M]-	792.72125	304.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

793.72798

303.2

[M+Na]+

815.70992

307.5

[M-H]-

791.71342

288.8

[M+NH4]+

810.75452

311.6

[M+K]+

831.68386

315.3

[M+H-H2O]+

775.71796

304.5

[M+HCOO]-

837.71890

297.5

[M+CH3COO]-

851.73455

302.0

[M+Na-2H]-

813.69537

283.3

[M]+

792.72015

304.9

[M]-

792.72125

304.9

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

Tg(13:0/16:0/i-18:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe