PubChemLite - Tg(i-14:0/i-18:0/i-15:0) (C50H96O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C50H96O6/c1-44(2)36-30-24-18-12-9-7-8-10-14-23-29-35-41-50(53)56-47(43-55-49(52)40-34-28-22-17-16-20-26-32-38-46(5)6)42-54-48(51)39-33-27-21-15-11-13-19-25-31-37-45(3)4/h44-47H,7-43H2,1-6H3/t47-/m1/s1

InChIKey

WYFGFGQURXUJIQ-QZNUWAOFSA-N

Compound name

[(2R)-1-(13-methyltetradecanoyloxy)-3-(12-methyltridecanoyloxy)propan-2-yl] 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	301.4
[M+Na]+	815.70992	306.8
[M-H]-	791.71342	290.1
[M+NH4]+	810.75452	313.1
[M+K]+	831.68386	315.6
[M+H-H2O]+	775.71796	303.9
[M+HCOO]-	837.71890	291.0
[M+CH3COO]-	851.73455	303.1
[M+Na-2H]-	813.69537	283.0
[M]+	792.72015	303.7
[M]-	792.72125	303.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

793.72798

301.4

[M+Na]+

815.70992

306.8

[M-H]-

791.71342

290.1

[M+NH4]+

810.75452

313.1

[M+K]+

831.68386

315.6

[M+H-H2O]+

775.71796

303.9

[M+HCOO]-

837.71890

291.0

[M+CH3COO]-

851.73455

303.1

[M+Na-2H]-

813.69537

283.0

[M]+

792.72015

303.7

[M]-

792.72125

303.7

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

Tg(i-14:0/i-18:0/i-15:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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