CID 6050

Tributyrin

Structural Information

Molecular Formula

C₁₅H₂₆O₆

SMILES

CCCC(=O)OCC(COC(=O)CCC)OC(=O)CCC

InChI

InChI=1S/C15H26O6/c1-4-7-13(16)19-10-12(21-15(18)9-6-3)11-20-14(17)8-5-2/h12H,4-11H2,1-3H3

InChIKey

UYXTWWCETRIEDR-UHFFFAOYSA-N

Compound name

2,3-di(butanoyloxy)propyl butanoate

Related CIDs

2D Structure

compound 2d structure

8
Annotation Hits: 358
References: 27361
Patents: 302.17294 Da
Monoisotopic Mass: 2.4
XlogP (predicted)

Profile

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]+	303.18022	172.3
[M+Na]+	325.16216	178.0
[M+NH4]+	320.20676	175.4
[M+K]+	341.13610	175.2
[M-H]-	301.16566	167.8
[M+Na-2H]-	323.14761	170.6
[M]+	302.17239	171.1
[M]-	302.17349	171.1

Literature stripe

literature stripe

Patent stripe

patents stripe