Tg(i-20:0/i-12:0/i-12:0) (C47H90O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C47H90O6/c1-41(2)33-27-21-15-13-11-9-7-8-10-12-14-16-24-30-36-45(48)51-39-44(53-47(50)38-32-26-20-18-23-29-35-43(5)6)40-52-46(49)37-31-25-19-17-22-28-34-42(3)4/h41-44H,7-40H2,1-6H3/t44-/m0/s1

InChIKey

PEJDHYFHYARKNE-SJARJILFSA-N

Compound name

[(2S)-2,3-bis(10-methylundecanoyloxy)propyl] 18-methylnonadecanoate

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	292.0
[M+Na]+	773.662988	297.9
[M-H]-	749.666494	281.8
[M+NH4]+	768.707593	303.7
[M+K]+	789.636928	305.5
[M+H-H2O]+	733.671030	294.8
[M+HCOO]-	795.671971	282.7
[M+CH3COO]-	809.687621	295.5
[M+Na-2H]-	771.648436	274.8
[M]+	750.67322142	294.1
[M]-	750.67431858	294.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

751.681046

292.0

[M+Na]+

773.662988

297.9

[M-H]-

749.666494

281.8

[M+NH4]+

768.707593

303.7

[M+K]+

789.636928

305.5

[M+H-H2O]+

733.671030

294.8

[M+HCOO]-

795.671971

282.7

[M+CH3COO]-

809.687621

295.5

[M+Na-2H]-

771.648436

274.8

[M]+

750.67322142

294.1

[M]-

750.67431858

294.1

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

Tg(i-20:0/i-12:0/i-12:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe