CID 2057131

Mls000677198

Structural Information

Molecular Formula
C23H26N2O4
SMILES
CCCCC1(C(=O)N(N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3)CC(=O)OCC
InChI
InChI=1S/C23H26N2O4/c1-3-5-16-23(17-20(26)29-4-2)21(27)24(18-12-8-6-9-13-18)25(22(23)28)19-14-10-7-11-15-19/h6-15H,3-5,16-17H2,1-2H3
InChIKey
OAUJJXRNUVURPJ-UHFFFAOYSA-N
Compound name
ethyl 2-(4-butyl-3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

1
Patents

394.18927 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.19655 195.0
[M+Na]+ 417.17849 201.5
[M-H]- 393.18199 201.9
[M+NH4]+ 412.22309 206.9
[M+K]+ 433.15243 196.8
[M+H-H2O]+ 377.18653 184.9
[M+HCOO]- 439.18747 213.3
[M+CH3COO]- 453.20312 220.8
[M+Na-2H]- 415.16394 193.5
[M]+ 394.18872 198.2
[M]- 394.18982 198.2
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

patents stripe