CID 3039091

Brn 0718169

Structural Information

Molecular Formula
C25H22N2O4
SMILES
C1=CC=C(C=C1)C(=O)CCC2(C(=O)N(N(C2=O)C3=CC=CC=C3)C4=CC=CC=C4)CO
InChI
InChI=1S/C25H22N2O4/c28-18-25(17-16-22(29)19-10-4-1-5-11-19)23(30)26(20-12-6-2-7-13-20)27(24(25)31)21-14-8-3-9-15-21/h1-15,28H,16-18H2
InChIKey
AUQHMIVEIFECFG-UHFFFAOYSA-N
Compound name
4-(hydroxymethyl)-4-(3-oxo-3-phenylpropyl)-1,2-diphenylpyrazolidine-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

414.15796 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.16524 199.9
[M+Na]+ 437.14718 206.0
[M-H]- 413.15068 208.7
[M+NH4]+ 432.19178 209.3
[M+K]+ 453.12112 199.7
[M+H-H2O]+ 397.15522 188.5
[M+HCOO]- 459.15616 217.0
[M+CH3COO]- 473.17181 208.2
[M+Na-2H]- 435.13263 198.8
[M]+ 414.15741 199.1
[M]- 414.15851 199.1
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

patents stripe