CID 3039101

Brn 0733354

Structural Information

Molecular Formula
C33H28N2O5
SMILES
C1=CC=C(C=C1)CC(=O)OCC2(C(=O)N(N(C2=O)C3=CC=CC=C3)C4=CC=CC=C4)CCC(=O)C5=CC=CC=C5
InChI
InChI=1S/C33H28N2O5/c36-29(26-15-7-2-8-16-26)21-22-33(24-40-30(37)23-25-13-5-1-6-14-25)31(38)34(27-17-9-3-10-18-27)35(32(33)39)28-19-11-4-12-20-28/h1-20H,21-24H2
InChIKey
JQOSWLFUNYFSTL-UHFFFAOYSA-N
Compound name
[3,5-dioxo-4-(3-oxo-3-phenylpropyl)-1,2-diphenylpyrazolidin-4-yl]methyl 2-phenylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

532.1998 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 533.20708 230.9
[M+Na]+ 555.18902 234.3
[M-H]- 531.19252 242.8
[M+NH4]+ 550.23362 234.7
[M+K]+ 571.16296 228.0
[M+H-H2O]+ 515.19706 216.5
[M+HCOO]- 577.19800 246.6
[M+CH3COO]- 591.21365 236.6
[M+Na-2H]- 553.17447 227.2
[M]+ 532.19925 231.2
[M]- 532.20035 231.2
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.