PubChemLite - Tg(20:0/18:0/8:0) (C49H94O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC

InChI

InChI=1S/C49H94O6/c1-4-7-10-13-15-17-19-21-23-24-26-27-29-31-33-36-39-42-48(51)54-45-46(44-53-47(50)41-38-35-12-9-6-3)55-49(52)43-40-37-34-32-30-28-25-22-20-18-16-14-11-8-5-2/h46H,4-45H2,1-3H3/t46-/m1/s1

InChIKey

KYVKMDSQWJYPOF-YACUFSJGSA-N

Compound name

[(2R)-2-octadecanoyloxy-3-octanoyloxypropyl] icosanoate

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]+	779.71228	305.0
[M+Na]+	801.69422	304.1
[M+NH4]+	796.73882	307.4
[M+K]+	817.66816	306.9
[M-H]-	777.69772	288.1
[M+Na-2H]-	799.67967	300.2
[M]+	778.70445	301.1
[M]-	778.70555	301.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

779.71228

305.0

[M+Na]+

801.69422

304.1

[M+NH4]+

796.73882

307.4

[M+K]+

817.66816

306.9

[M-H]-

777.69772

288.1

[M+Na-2H]-

799.67967

300.2

[M]+

778.70445

301.1

[M]-

778.70555

301.1

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

Tg(20:0/18:0/8:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe