PubChemLite - Tg(i-21:0/i-14:0/12:0) (C50H96O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCC(C)C

InChI

InChI=1S/C50H96O6/c1-6-7-8-9-10-18-25-30-35-40-48(51)54-43-47(56-50(53)42-37-32-27-22-21-24-29-34-39-46(4)5)44-55-49(52)41-36-31-26-20-17-15-13-11-12-14-16-19-23-28-33-38-45(2)3/h45-47H,6-44H2,1-5H3/t47-/m1/s1

InChIKey

UWZDBQFLRYXJQX-QZNUWAOFSA-N

Compound name

[(2R)-3-dodecanoyloxy-2-(12-methyltridecanoyloxy)propyl] 19-methylicosanoate

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(i-21:0/i-14:0/12:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe