PubChemLite - Tg(i-12:0/i-14:0/a-13:0)[rac] (C42H80O6)

Structural Information

Molecular Formula

SMILES

CCC(C)CCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCC(C)C)OC(=O)CCCCCCCCCCC(C)C

InChI

InChI=1S/C42H80O6/c1-7-38(6)30-24-18-13-15-20-26-32-41(44)47-35-39(34-46-40(43)31-25-19-14-12-17-23-29-37(4)5)48-42(45)33-27-21-11-9-8-10-16-22-28-36(2)3/h36-39H,7-35H2,1-6H3/t38?,39-/m0/s1

InChIKey

ZDWNBBPMJDFNBQ-RVFUZGKFSA-N

Compound name

[(2S)-1-(10-methyldodecanoyloxy)-3-(10-methylundecanoyloxy)propan-2-yl] 12-methyltridecanoate

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	284.1
[M+Na]+	703.58472	283.8
[M+NH4]+	698.62932	289.1
[M+K]+	719.55866	285.4
[M-H]-	679.58822	273.1
[M+Na-2H]-	701.57017	282.4
[M]+	680.59495	281.9
[M]-	680.59605	281.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

681.60278

284.1

[M+Na]+

703.58472

283.8

[M+NH4]+

698.62932

289.1

[M+K]+

719.55866

285.4

[M-H]-

679.58822

273.1

[M+Na-2H]-

701.57017

282.4

[M]+

680.59495

281.9

[M]-

680.59605

281.9

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

Tg(i-12:0/i-14:0/a-13:0)[rac]

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe