PubChemLite - Tg(8:0/i-14:0/16:0) (C41H78O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC)OC(=O)CCCCCCCCCCC(C)C

InChI

InChI=1S/C41H78O6/c1-5-7-9-11-12-13-14-15-16-17-21-25-29-33-40(43)46-36-38(35-45-39(42)32-28-23-10-8-6-2)47-41(44)34-30-26-22-19-18-20-24-27-31-37(3)4/h37-38H,5-36H2,1-4H3/t38-/m0/s1

InChIKey

ATYKNAMKLLLFGD-LHEWISCISA-N

Compound name

[(2S)-2-(12-methyltridecanoyloxy)-3-octanoyloxypropyl] hexadecanoate

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]+	667.58711	274.2
[M+Na]+	689.56905	280.0
[M-H]-	665.57255	263.1
[M+NH4]+	684.61365	282.7
[M+K]+	705.54299	284.1
[M+H-H2O]+	649.57709	276.4
[M+HCOO]-	711.57803	271.9
[M+CH3COO]-	725.59368	278.7
[M+Na-2H]-	687.55450	257.8
[M]+	666.57928	275.4
[M]-	666.58038	275.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

667.58711

274.2

[M+Na]+

689.56905

280.0

[M-H]-

665.57255

263.1

[M+NH4]+

684.61365

282.7

[M+K]+

705.54299

284.1

[M+H-H2O]+

649.57709

276.4

[M+HCOO]-

711.57803

271.9

[M+CH3COO]-

725.59368

278.7

[M+Na-2H]-

687.55450

257.8

[M]+

666.57928

275.4

[M]-

666.58038

275.4

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

Tg(8:0/i-14:0/16:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe