CID 3039100

Brn 0736295

Structural Information

Molecular Formula
C34H28N2O7
SMILES
CC(=O)OC1=CC=CC=C1C(=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/C34H28N2O7/c1-24(37)43-30-20-12-11-19-28(30)31(39)42-23-34(22-21-29(38)25-13-5-2-6-14-25)32(40)35(26-15-7-3-8-16-26)36(33(34)41)27-17-9-4-10-18-27/h2-20H,21-23H2,1H3
InChIKey
UYZFDQLEUVLICX-UHFFFAOYSA-N
Compound name
[3,5-dioxo-4-(3-oxo-3-phenylpropyl)-1,2-diphenylpyrazolidin-4-yl]methyl 2-acetyloxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

576.18964 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 577.19692 237.3
[M+Na]+ 599.17886 240.3
[M-H]- 575.18236 249.7
[M+NH4]+ 594.22346 239.2
[M+K]+ 615.15280 236.2
[M+H-H2O]+ 559.18690 223.3
[M+HCOO]- 621.18784 252.1
[M+CH3COO]- 635.20349 252.5
[M+Na-2H]- 597.16431 232.3
[M]+ 576.18909 239.9
[M]- 576.19019 239.9
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.