PubChemLite - Tg(16:0/a-13:0/18:0)[rac] (C50H96O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCC(C)CC

InChI

InChI=1S/C50H96O6/c1-5-8-10-12-14-16-18-20-21-23-25-27-29-34-38-42-49(52)55-45-47(56-50(53)43-39-35-31-30-32-36-40-46(4)7-3)44-54-48(51)41-37-33-28-26-24-22-19-17-15-13-11-9-6-2/h46-47H,5-45H2,1-4H3/t46?,47-/m0/s1

InChIKey

RTXGEPJSJQVOPW-BRQCZXMFSA-N

Compound name

[(2S)-3-hexadecanoyloxy-2-(10-methyldodecanoyloxy)propyl] octadecanoate

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(16:0/a-13:0/18:0)[rac]

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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