CID 3039098

Brn 0729617

Structural Information

Molecular Formula
C28H26N2O5
SMILES
CC(=O)CCC1(C(=O)N(N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3)COC(=O)CC4=CC=CC=C4
InChI
InChI=1S/C28H26N2O5/c1-21(31)17-18-28(20-35-25(32)19-22-11-5-2-6-12-22)26(33)29(23-13-7-3-8-14-23)30(27(28)34)24-15-9-4-10-16-24/h2-16H,17-20H2,1H3
InChIKey
FDMZYKFWFOKYGX-UHFFFAOYSA-N
Compound name
[3,5-dioxo-4-(3-oxobutyl)-1,2-diphenylpyrazolidin-4-yl]methyl 2-phenylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

470.18417 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 471.19145 213.5
[M+Na]+ 493.17339 226.5
[M+NH4]+ 488.21799 219.1
[M+K]+ 509.14733 219.3
[M-H]- 469.17689 218.2
[M+Na-2H]- 491.15884 222.6
[M]+ 470.18362 216.6
[M]- 470.18472 216.6
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.