CID 20167

Pentaerythritol tetrabenzoate

Structural Information

Molecular Formula
C33H28O8
SMILES
C1=CC=C(C=C1)C(=O)OCC(COC(=O)C2=CC=CC=C2)(COC(=O)C3=CC=CC=C3)COC(=O)C4=CC=CC=C4
InChI
InChI=1S/C33H28O8/c34-29(25-13-5-1-6-14-25)38-21-33(22-39-30(35)26-15-7-2-8-16-26,23-40-31(36)27-17-9-3-10-18-27)24-41-32(37)28-19-11-4-12-20-28/h1-20H,21-24H2
InChIKey
MINJAOUGXYRTEI-UHFFFAOYSA-N
Compound name
[3-benzoyloxy-2,2-bis(benzoyloxymethyl)propyl] benzoate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

1590
Patents

552.1784 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 553.18568 232.4
[M+Na]+ 575.16762 231.4
[M-H]- 551.17112 242.4
[M+NH4]+ 570.21222 233.6
[M+K]+ 591.14156 229.6
[M+H-H2O]+ 535.17566 219.2
[M+HCOO]- 597.17660 248.5
[M+CH3COO]- 611.19225 244.4
[M+Na-2H]- 573.15307 232.3
[M]+ 552.17785 236.5
[M]- 552.17895 236.5
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