CID 3039092

Brn 0717412

Structural Information

Molecular Formula

C₂₃H₂₆N₂O₄

SMILES

CC(C)(C)C(=O)CCC1(C(=O)N(N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3)CO

InChI

InChI=1S/C23H26N2O4/c1-22(2,3)19(27)14-15-23(16-26)20(28)24(17-10-6-4-7-11-17)25(21(23)29)18-12-8-5-9-13-18/h4-13,26H,14-16H2,1-3H3

InChIKey

AHHVHIBGPHHYFJ-UHFFFAOYSA-N

Compound name

4-(4,4-dimethyl-3-oxopentyl)-4-(hydroxymethyl)-1,2-diphenylpyrazolidine-3,5-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 394.18927 Da
Monoisotopic Mass: 3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	395.196546	195.2
[M+Na]+	417.178488	201.6
[M-H]-	393.181994	201.2
[M+NH4]+	412.223093	206.6
[M+K]+	433.152428	196.8
[M+H-H2O]+	377.186530	186.5
[M+HCOO]-	439.187471	210.4
[M+CH3COO]-	453.203121	218.9
[M+Na-2H]-	415.163936	194.7
[M]+	394.18872142	196.3
[M]-	394.18981858	196.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe