PubChemLite - Schembl30555750 (C43H82O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C43H82O6/c1-4-7-10-13-16-18-20-21-23-25-28-31-34-37-43(46)49-40(38-47-41(44)35-32-29-26-15-12-9-6-3)39-48-42(45)36-33-30-27-24-22-19-17-14-11-8-5-2/h40H,4-39H2,1-3H3/t40-/m0/s1

InChIKey

ZBYLOVWUEAWMBM-FAIXQHPJSA-N

Compound name

[(2S)-1-decanoyloxy-3-tetradecanoyloxypropan-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]+	695.61843	281.4
[M+Na]+	717.60037	286.4
[M-H]-	693.60387	268.0
[M+NH4]+	712.64497	288.3
[M+K]+	733.57431	290.7
[M+H-H2O]+	677.60841	282.8
[M+HCOO]-	739.60935	280.7
[M+CH3COO]-	753.62500	283.4
[M+Na-2H]-	715.58582	263.6
[M]+	694.61060	282.5
[M]-	694.61170	282.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

695.61843

281.4

[M+Na]+

717.60037

286.4

[M-H]-

693.60387

268.0

[M+NH4]+

712.64497

288.3

[M+K]+

733.57431

290.7

[M+H-H2O]+

677.60841

282.8

[M+HCOO]-

739.60935

280.7

[M+CH3COO]-

753.62500

283.4

[M+Na-2H]-

715.58582

263.6

[M]+

694.61060

282.5

[M]-

694.61170

282.5

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

Schembl30555750

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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