CID 3041981

3,5-pyrazolidinedione, 4-butyl-1,2-diphenyl-4-(2-(4-pyridyl)ethyl)-

Structural Information

Molecular Formula
C26H27N3O2
SMILES
CCCCC1(C(=O)N(N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3)CCC4=CC=CC=N4
InChI
InChI=1S/C26H27N3O2/c1-2-3-18-26(19-17-21-12-10-11-20-27-21)24(30)28(22-13-6-4-7-14-22)29(25(26)31)23-15-8-5-9-16-23/h4-16,20H,2-3,17-19H2,1H3
InChIKey
PNGVWMZKLNQLOS-UHFFFAOYSA-N
Compound name
4-butyl-1,2-diphenyl-4-(2-pyridin-2-ylethyl)pyrazolidine-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

413.21033 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.21761 203.5
[M+Na]+ 436.19955 210.1
[M-H]- 412.20305 211.8
[M+NH4]+ 431.24415 212.6
[M+K]+ 452.17349 202.5
[M+H-H2O]+ 396.20759 190.4
[M+HCOO]- 458.20853 220.8
[M+CH3COO]- 472.22418 211.6
[M+Na-2H]- 434.18500 202.9
[M]+ 413.20978 203.7
[M]- 413.21088 203.7
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

No patent data available for this compound.