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
9
Annotation Hits

360
References

28693
Patents

302.17294 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.18022 173.5
[M+Na]+ 325.16216 177.0
[M-H]- 301.16566 172.5
[M+NH4]+ 320.20676 188.4
[M+K]+ 341.13610 177.6
[M+H-H2O]+ 285.17020 167.1
[M+HCOO]- 347.17114 192.5
[M+CH3COO]- 361.18679 204.8
[M+Na-2H]- 323.14761 171.3
[M]+ 302.17239 182.1
[M]- 302.17349 182.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe