CID 20168

Trimethylolethyl tribenzoate

Structural Information

Molecular Formula
C26H24O6
SMILES
CC(COC(=O)C1=CC=CC=C1)(COC(=O)C2=CC=CC=C2)COC(=O)C3=CC=CC=C3
InChI
InChI=1S/C26H24O6/c1-26(17-30-23(27)20-11-5-2-6-12-20,18-31-24(28)21-13-7-3-8-14-21)19-32-25(29)22-15-9-4-10-16-22/h2-16H,17-19H2,1H3
InChIKey
PJLLCGNQPWXWGL-UHFFFAOYSA-N
Compound name
[3-benzoyloxy-2-(benzoyloxymethyl)-2-methylpropyl] benzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

546
Patents

432.1573 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.16458 204.5
[M+Na]+ 455.14652 206.6
[M-H]- 431.15002 212.6
[M+NH4]+ 450.19112 212.1
[M+K]+ 471.12046 204.0
[M+H-H2O]+ 415.15456 193.8
[M+HCOO]- 477.15550 222.9
[M+CH3COO]- 491.17115 224.5
[M+Na-2H]- 453.13197 206.2
[M]+ 432.15675 208.4
[M]- 432.15785 208.4
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