PubChemLite - Tg(14:0/10:0/a-15:0)[rac] (C42H80O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C42H80O6/c1-5-8-10-12-14-15-16-17-22-25-29-33-40(43)46-36-39(48-42(45)35-31-27-20-13-11-9-6-2)37-47-41(44)34-30-26-23-19-18-21-24-28-32-38(4)7-3/h38-39H,5-37H2,1-4H3/t38?,39-/m0/s1

InChIKey

BCLVPCBAOHYNHP-RVFUZGKFSA-N

Compound name

[(2S)-2-decanoyloxy-3-tetradecanoyloxypropyl] 12-methyltetradecanoate

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	282.9
[M+Na]+	703.58472	282.7
[M+NH4]+	698.62932	286.3
[M+K]+	719.55866	284.1
[M-H]-	679.58822	269.5
[M+Na-2H]-	701.57017	280.6
[M]+	680.59495	279.9
[M]-	680.59605	279.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

681.60278

282.9

[M+Na]+

703.58472

282.7

[M+NH4]+

698.62932

286.3

[M+K]+

719.55866

284.1

[M-H]-

679.58822

269.5

[M+Na-2H]-

701.57017

280.6

[M]+

680.59495

279.9

[M]-

680.59605

279.9

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

Tg(14:0/10:0/a-15:0)[rac]

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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