PubChemLite - Tg(a-13:0/15:0/i-19:0)[rac] (C50H96O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C50H96O6/c1-6-8-9-10-11-12-13-18-22-25-32-37-42-50(53)56-47(44-55-49(52)41-36-31-27-26-29-34-39-46(5)7-2)43-54-48(51)40-35-30-24-21-19-16-14-15-17-20-23-28-33-38-45(3)4/h45-47H,6-44H2,1-5H3/t46?,47-/m1/s1

InChIKey

MESTZNQDXRHORQ-PRCKHXDNSA-N

Compound name

[(2R)-3-(10-methyldodecanoyloxy)-2-pentadecanoyloxypropyl] 17-methyloctadecanoate

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	302.4
[M+Na]+	815.70992	307.2
[M-H]-	791.71342	289.5
[M+NH4]+	810.75452	312.4
[M+K]+	831.68386	315.5
[M+H-H2O]+	775.71796	304.3
[M+HCOO]-	837.71890	294.3
[M+CH3COO]-	851.73455	302.6
[M+Na-2H]-	813.69537	283.2
[M]+	792.72015	304.4
[M]-	792.72125	304.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

793.72798

302.4

[M+Na]+

815.70992

307.2

[M-H]-

791.71342

289.5

[M+NH4]+

810.75452

312.4

[M+K]+

831.68386

315.5

[M+H-H2O]+

775.71796

304.3

[M+HCOO]-

837.71890

294.3

[M+CH3COO]-

851.73455

302.6

[M+Na-2H]-

813.69537

283.2

[M]+

792.72015

304.4

[M]-

792.72125

304.4

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

Tg(a-13:0/15:0/i-19:0)[rac]

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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