CID 363424

Nsc628335

Structural Information

Molecular Formula
C32H29ClN4O3
SMILES
CCCCC1(C(=O)N(N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3)C(C4=CC=NC=C4)NC(=O)C5=CC=CC=C5Cl
InChI
InChI=1S/C32H29ClN4O3/c1-2-3-20-32(28(23-18-21-34-22-19-23)35-29(38)26-16-10-11-17-27(26)33)30(39)36(24-12-6-4-7-13-24)37(31(32)40)25-14-8-5-9-15-25/h4-19,21-22,28H,2-3,20H2,1H3,(H,35,38)
InChIKey
GDHHNUFJLVMECU-UHFFFAOYSA-N
Compound name
N-[(4-butyl-3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)-pyridin-4-ylmethyl]-2-chlorobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

552.1928 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 553.20008 233.9
[M+Na]+ 575.18202 238.7
[M-H]- 551.18552 244.9
[M+NH4]+ 570.22662 236.9
[M+K]+ 591.15596 230.3
[M+H-H2O]+ 535.19006 219.3
[M+HCOO]- 597.19100 244.9
[M+CH3COO]- 611.20665 239.2
[M+Na-2H]- 573.16747 230.5
[M]+ 552.19225 235.1
[M]- 552.19335 235.1
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

No patent data available for this compound.