Tg(10:0/i-22:0/12:0) (C47H90O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC(C)C

InChI

InChI=1S/C47H90O6/c1-5-7-9-11-13-22-27-31-35-39-46(49)52-42-44(41-51-45(48)38-34-30-25-12-10-8-6-2)53-47(50)40-36-32-28-24-21-19-17-15-14-16-18-20-23-26-29-33-37-43(3)4/h43-44H,5-42H2,1-4H3/t44-/m0/s1

InChIKey

WJVWUNHLMNLIQH-SJARJILFSA-N

Compound name

[(2S)-1-decanoyloxy-3-dodecanoyloxypropan-2-yl] 20-methylhenicosanoate

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]+	751.681046	293.7
[M+Na]+	773.662988	298.6
[M-H]-	749.666494	280.4
[M+NH4]+	768.707593	302.2
[M+K]+	789.636928	305.1
[M+H-H2O]+	733.671030	295.3
[M+HCOO]-	795.671971	289.1
[M+CH3COO]-	809.687621	294.4
[M+Na-2H]-	771.648436	275.0
[M]+	750.67322142	295.2
[M]-	750.67431858	295.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

751.681046

293.7

[M+Na]+

773.662988

298.6

[M-H]-

749.666494

280.4

[M+NH4]+

768.707593

302.2

[M+K]+

789.636928

305.1

[M+H-H2O]+

733.671030

295.3

[M+HCOO]-

795.671971

289.1

[M+CH3COO]-

809.687621

294.4

[M+Na-2H]-

771.648436

275.0

[M]+

750.67322142

295.2

[M]-

750.67431858

295.2

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

Tg(10:0/i-22:0/12:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe