CID 209771

Brn 0586403

Structural Information

Molecular Formula
C28H28N2O3
SMILES
CCCCC1=CC=C(C=C1)C(=O)CCC2C(=O)N(N(C2=O)C3=CC=CC=C3)C4=CC=CC=C4
InChI
InChI=1S/C28H28N2O3/c1-2-3-10-21-15-17-22(18-16-21)26(31)20-19-25-27(32)29(23-11-6-4-7-12-23)30(28(25)33)24-13-8-5-9-14-24/h4-9,11-18,25H,2-3,10,19-20H2,1H3
InChIKey
DCVVILKYVYYDBC-UHFFFAOYSA-N
Compound name
4-[3-(4-butylphenyl)-3-oxopropyl]-1,2-diphenylpyrazolidine-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

440.21 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.21728 210.5
[M+Na]+ 463.19922 215.7
[M-H]- 439.20272 220.0
[M+NH4]+ 458.24382 217.8
[M+K]+ 479.17316 208.4
[M+H-H2O]+ 423.20726 198.2
[M+HCOO]- 485.20820 227.7
[M+CH3COO]- 499.22385 231.8
[M+Na-2H]- 461.18467 206.2
[M]+ 440.20945 211.1
[M]- 440.21055 211.1
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.