PubChemLite - Tg(i-19:0/i-19:0/i-19:0) (C60H116O6)

Structural Information

Molecular Formula

SMILES

CC(C)CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCC(C)C

InChI

InChI=1S/C60H116O6/c1-54(2)46-40-34-28-22-16-10-7-13-19-25-31-37-43-49-58(61)64-52-57(66-60(63)51-45-39-33-27-21-15-9-12-18-24-30-36-42-48-56(5)6)53-65-59(62)50-44-38-32-26-20-14-8-11-17-23-29-35-41-47-55(3)4/h54-57H,7-53H2,1-6H3

InChIKey

VDXFMAVCGJUADM-UHFFFAOYSA-N

Compound name

2,3-bis(17-methyloctadecanoyloxy)propyl 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]+	933.88448	341.5
[M+Na]+	955.86642	339.6
[M+NH4]+	950.91102	346.0
[M+K]+	971.84036	344.6
[M-H]-	931.86992	324.8
[M+Na-2H]-	953.85187	334.2
[M]+	932.87665	338.1
[M]-	932.87775	338.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

933.88448

341.5

[M+Na]+

955.86642

339.6

[M+NH4]+

950.91102

346.0

[M+K]+

971.84036

344.6

[M-H]-

931.86992

324.8

[M+Na-2H]-

953.85187

334.2

[M]+

932.87665

338.1

[M]-

932.87775

338.1

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

Tg(i-19:0/i-19:0/i-19:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe