PubChemLite - Benzeneacetamide, n-[4-[1-acetyl-4,5-dihydro-5-(4-hydroxy-3-methoxyphenyl)-1h-pyrazol-3-yl]phenyl]-4-chloro-.alpha.-(1-methylethyl)- (C29H30ClN3O4)

Structural Information

Molecular Formula

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)OC)C(=O)C

InChI

InChI=1S/C29H30ClN3O4/c1-17(2)28(20-5-10-22(30)11-6-20)29(36)31-23-12-7-19(8-13-23)24-16-25(33(32-24)18(3)34)21-9-14-26(35)27(15-21)37-4/h5-15,17,25,28,35H,16H2,1-4H3,(H,31,36)

InChIKey

AXNMMIIGLOKKLR-UHFFFAOYSA-N

Compound name

N-[4-[2-acetyl-3-(4-hydroxy-3-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]-2-(4-chlorophenyl)-3-methylbutanamide

Related CIDs

2D Structure

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]+	520.19978	224.8
[M+Na]+	542.18172	229.3
[M-H]-	518.18522	233.9
[M+NH4]+	537.22632	229.2
[M+K]+	558.15566	223.5
[M+H-H2O]+	502.18976	214.0
[M+HCOO]-	564.19070	235.4
[M+CH3COO]-	578.20635	246.2
[M+Na-2H]-	540.16717	217.8
[M]+	519.19195	228.4
[M]-	519.19305	228.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

520.19978

224.8

[M+Na]+

542.18172

229.3

[M-H]-

518.18522

233.9

[M+NH4]+

537.22632

229.2

[M+K]+

558.15566

223.5

[M+H-H2O]+

502.18976

214.0

[M+HCOO]-

564.19070

235.4

[M+CH3COO]-

578.20635

246.2

[M+Na-2H]-

540.16717

217.8

[M]+

519.19195

228.4

[M]-

519.19305

228.4

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Benzeneacetamide, n-[4-[1-acetyl-4,5-dihydro-5-(4-hydroxy-3-methoxyphenyl)-1h-pyrazol-3-yl]phenyl]-4-chloro-.alpha.-(1-methylethyl)-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe