PubChemLite - Tg(8:0/a-15:0/i-14:0)[rac] (C40H76O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C40H76O6/c1-6-8-9-18-25-30-38(41)44-33-37(34-45-39(42)31-26-21-16-12-10-14-19-23-28-35(3)4)46-40(43)32-27-22-17-13-11-15-20-24-29-36(5)7-2/h35-37H,6-34H2,1-5H3/t36?,37-/m0/s1

InChIKey

LAFYRQYUDVJAGO-RWXFGYRSSA-N

Compound name

[(2S)-1-(12-methyltridecanoyloxy)-3-octanoyloxypropan-2-yl] 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]+	653.57148	270.1
[M+Na]+	675.55342	276.6
[M-H]-	651.55692	261.0
[M+NH4]+	670.59802	280.3
[M+K]+	691.52736	280.8
[M+H-H2O]+	635.56146	273.0
[M+HCOO]-	697.56240	265.8
[M+CH3COO]-	711.57805	276.7
[M+Na-2H]-	673.53887	254.9
[M]+	652.56365	271.6
[M]-	652.56475	271.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

653.57148

270.1

[M+Na]+

675.55342

276.6

[M-H]-

651.55692

261.0

[M+NH4]+

670.59802

280.3

[M+K]+

691.52736

280.8

[M+H-H2O]+

635.56146

273.0

[M+HCOO]-

697.56240

265.8

[M+CH3COO]-

711.57805

276.7

[M+Na-2H]-

673.53887

254.9

[M]+

652.56365

271.6

[M]-

652.56475

271.6

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

Tg(8:0/a-15:0/i-14:0)[rac]

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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