PubChemLite - Schembl30555861 (C40H76O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C40H76O6/c1-5-7-9-11-13-15-21-25-29-33-40(43)46-37(34-44-38(41)31-27-23-18-12-10-8-6-2)35-45-39(42)32-28-24-20-17-14-16-19-22-26-30-36(3)4/h36-37H,5-35H2,1-4H3/t37-/m0/s1

InChIKey

OSVHTAMCDMHFGM-QNGWXLTQSA-N

Compound name

[(2S)-3-decanoyloxy-2-dodecanoyloxypropyl] 13-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	270.8
[M+Na]+	675.55342	276.8
[M-H]-	651.55692	260.1
[M+NH4]+	670.59802	279.4
[M+K]+	691.52736	280.5
[M+H-H2O]+	635.56146	273.1
[M+HCOO]-	697.56240	268.9
[M+CH3COO]-	711.57805	276.0
[M+Na-2H]-	673.53887	254.9
[M]+	652.56365	272.1
[M]-	652.56475	272.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

653.57148

270.8

[M+Na]+

675.55342

276.8

[M-H]-

651.55692

260.1

[M+NH4]+

670.59802

279.4

[M+K]+

691.52736

280.5

[M+H-H2O]+

635.56146

273.1

[M+HCOO]-

697.56240

268.9

[M+CH3COO]-

711.57805

276.0

[M+Na-2H]-

673.53887

254.9

[M]+

652.56365

272.1

[M]-

652.56475

272.1

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

Schembl30555861

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe