CID 11237172

N-[4-[2-acetyl-3-(4-hydroxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]-2-(4-chlorophenyl)-3-methyl-butanamide

Structural Information

Molecular Formula
C28H28ClN3O3
SMILES
CC(C)C(C1=CC=C(C=C1)Cl)C(=O)NC2=CC=C(C=C2)C3=NN(C(C3)C4=CC=C(C=C4)O)C(=O)C
InChI
InChI=1S/C28H28ClN3O3/c1-17(2)27(21-4-10-22(29)11-5-21)28(35)30-23-12-6-19(7-13-23)25-16-26(32(31-25)18(3)33)20-8-14-24(34)15-9-20/h4-15,17,26-27,34H,16H2,1-3H3,(H,30,35)
InChIKey
XINXZOONWTVPJJ-UHFFFAOYSA-N
Compound name
N-[4-[2-acetyl-3-(4-hydroxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]-2-(4-chlorophenyl)-3-methylbutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

489.18192 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 490.18920 218.1
[M+Na]+ 512.17114 222.5
[M-H]- 488.17464 227.0
[M+NH4]+ 507.21574 223.5
[M+K]+ 528.14508 215.8
[M+H-H2O]+ 472.17918 207.3
[M+HCOO]- 534.18012 228.8
[M+CH3COO]- 548.19577 239.9
[M+Na-2H]- 510.15659 212.1
[M]+ 489.18137 219.5
[M]- 489.18247 219.5
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.