CID 84332

Glycerol triisobutyrate

Structural Information

Molecular Formula
C15H26O6
SMILES
CC(C)C(=O)OCC(COC(=O)C(C)C)OC(=O)C(C)C
InChI
InChI=1S/C15H26O6/c1-9(2)13(16)19-7-12(21-15(18)11(5)6)8-20-14(17)10(3)4/h9-12H,7-8H2,1-6H3
InChIKey
REAAUFDFYPKMIR-UHFFFAOYSA-N
Compound name
2,3-bis(2-methylpropanoyloxy)propyl 2-methylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

125
Patents

302.17294 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.180216 171.8
[M+Na]+ 325.162158 174.8
[M-H]- 301.165664 171.1
[M+NH4]+ 320.206763 186.5
[M+K]+ 341.136098 177.1
[M+H-H2O]+ 285.170200 166.1
[M+HCOO]- 347.171141 188.0
[M+CH3COO]- 361.186791 207.7
[M+Na-2H]- 323.147606 166.2
[M]+ 302.17239142 178.6
[M]- 302.17348858 178.6
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