CID 3039095

Brn 0865467

Structural Information

Molecular Formula
C28H28N2O4
SMILES
CCCCC1(C(=O)N(N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3)COC(=O)CC4=CC=CC=C4
InChI
InChI=1S/C28H28N2O4/c1-2-3-19-28(21-34-25(31)20-22-13-7-4-8-14-22)26(32)29(23-15-9-5-10-16-23)30(27(28)33)24-17-11-6-12-18-24/h4-18H,2-3,19-21H2,1H3
InChIKey
KQXURDYWCJBGCE-UHFFFAOYSA-N
Compound name
(4-butyl-3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)methyl 2-phenylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

456.2049 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.21218 212.9
[M+Na]+ 479.19412 218.1
[M-H]- 455.19762 222.4
[M+NH4]+ 474.23872 221.3
[M+K]+ 495.16806 212.0
[M+H-H2O]+ 439.20216 200.5
[M+HCOO]- 501.20310 230.4
[M+CH3COO]- 515.21875 231.5
[M+Na-2H]- 477.17957 210.6
[M]+ 456.20435 214.7
[M]- 456.20545 214.7
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.