CID 209770

Brn 0588783

Structural Information

Molecular Formula
C27H26N2O3
SMILES
CC1=CC(=C(C(=C1)C)C(=O)CCC2C(=O)N(N(C2=O)C3=CC=CC=C3)C4=CC=CC=C4)C
InChI
InChI=1S/C27H26N2O3/c1-18-16-19(2)25(20(3)17-18)24(30)15-14-23-26(31)28(21-10-6-4-7-11-21)29(27(23)32)22-12-8-5-9-13-22/h4-13,16-17,23H,14-15H2,1-3H3
InChIKey
BAHRUXJBXOCFNT-UHFFFAOYSA-N
Compound name
4-[3-oxo-3-(2,4,6-trimethylphenyl)propyl]-1,2-diphenylpyrazolidine-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

426.19434 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.20162 206.1
[M+Na]+ 449.18356 213.6
[M-H]- 425.18706 216.6
[M+NH4]+ 444.22816 214.6
[M+K]+ 465.15750 206.7
[M+H-H2O]+ 409.19160 194.6
[M+HCOO]- 471.19254 223.6
[M+CH3COO]- 485.20819 231.5
[M+Na-2H]- 447.16901 200.9
[M]+ 426.19379 207.3
[M]- 426.19489 207.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.