Tg(10:0/i-16:0/i-13:0) (C42H80O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCC(C)C

InChI

InChI=1S/C42H80O6/c1-6-7-8-9-15-22-27-32-40(43)46-35-39(36-47-41(44)33-28-23-19-14-17-21-26-31-38(4)5)48-42(45)34-29-24-18-13-11-10-12-16-20-25-30-37(2)3/h37-39H,6-36H2,1-5H3/t39-/m0/s1

InChIKey

MGUNZAAFWGWBQR-KDXMTYKHSA-N

Compound name

[(2S)-1-decanoyloxy-3-(11-methyldodecanoyloxy)propan-2-yl] 14-methylpentadecanoate

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]+	681.602776	276.8
[M+Na]+	703.584718	282.9
[M-H]-	679.588224	266.8
[M+NH4]+	698.629323	286.9
[M+K]+	719.558658	287.9
[M+H-H2O]+	663.592760	279.5
[M+HCOO]-	725.593701	271.7
[M+CH3COO]-	739.609351	282.0
[M+Na-2H]-	701.570166	260.7
[M]+	680.59495142	278.3
[M]-	680.59604858	278.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

681.602776

276.8

[M+Na]+

703.584718

282.9

[M-H]-

679.588224

266.8

[M+NH4]+

698.629323

286.9

[M+K]+

719.558658

287.9

[M+H-H2O]+

663.592760

279.5

[M+HCOO]-

725.593701

271.7

[M+CH3COO]-

739.609351

282.0

[M+Na-2H]-

701.570166

260.7

[M]+

680.59495142

278.3

[M]-

680.59604858

278.3

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

Tg(10:0/i-16:0/i-13:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe