PubChemLite - Tg(10:0/16:0/i-12:0) (C41H78O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCC)COC(=O)CCCCCCCCC(C)C

InChI

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

InChIKey

LUWNGGUZEOHRBS-LHEWISCISA-N

Compound name

[(2S)-1-decanoyloxy-3-(10-methylundecanoyloxy)propan-2-yl] 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(10:0/16:0/i-12:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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