PubChemLite - Tg(8:0/a-13:0/i-18:0)[rac] (C42H80O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C42H80O6/c1-6-8-9-20-27-32-40(43)46-35-39(48-42(45)34-29-24-19-18-22-26-31-38(5)7-2)36-47-41(44)33-28-23-17-15-13-11-10-12-14-16-21-25-30-37(3)4/h37-39H,6-36H2,1-5H3/t38?,39-/m0/s1

InChIKey

KJQPQUAUYZLUEJ-RVFUZGKFSA-N

Compound name

[(2S)-2-(10-methyldodecanoyloxy)-3-octanoyloxypropyl] 16-methylheptadecanoate

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]+	681.60278	283.5
[M+Na]+	703.58472	283.2
[M+NH4]+	698.62932	287.7
[M+K]+	719.55866	284.8
[M-H]-	679.58822	271.3
[M+Na-2H]-	701.57017	281.5
[M]+	680.59495	280.9
[M]-	680.59605	280.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

681.60278

283.5

[M+Na]+

703.58472

283.2

[M+NH4]+

698.62932

287.7

[M+K]+

719.55866

284.8

[M-H]-

679.58822

271.3

[M+Na-2H]-

701.57017

281.5

[M]+

680.59495

280.9

[M]-

680.59605

280.9

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

Tg(8:0/a-13:0/i-18:0)[rac]

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe