PubChemLite - Benzeneacetamide, n-[4-[1-acetyl-4,5-dihydro-5-(3,4,5-trimethoxyphenyl)-1h-pyrazol-3-yl]phenyl]-4-chloro-a-(1-methylethyl)- (C31H34ClN3O5)

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)OC)OC)OC)C(=O)C

InChI

InChI=1S/C31H34ClN3O5/c1-18(2)29(21-7-11-23(32)12-8-21)31(37)33-24-13-9-20(10-14-24)25-17-26(35(34-25)19(3)36)22-15-27(38-4)30(40-6)28(16-22)39-5/h7-16,18,26,29H,17H2,1-6H3,(H,33,37)

InChIKey

XXIIOVRSQARDSC-UHFFFAOYSA-N

Compound name

N-[4-[2-acetyl-3-(3,4,5-trimethoxyphenyl)-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]+	564.22598	236.0
[M+Na]+	586.20792	240.5
[M-H]-	562.21142	246.4
[M+NH4]+	581.25252	239.3
[M+K]+	602.18186	236.0
[M+H-H2O]+	546.21596	224.5
[M+HCOO]-	608.21690	247.4
[M+CH3COO]-	622.23255	257.2
[M+Na-2H]-	584.19337	227.9
[M]+	563.21815	243.6
[M]-	563.21925	243.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

564.22598

236.0

[M+Na]+

586.20792

240.5

[M-H]-

562.21142

246.4

[M+NH4]+

581.25252

239.3

[M+K]+

602.18186

236.0

[M+H-H2O]+

546.21596

224.5

[M+HCOO]-

608.21690

247.4

[M+CH3COO]-

622.23255

257.2

[M+Na-2H]-

584.19337

227.9

[M]+

563.21815

243.6

[M]-

563.21925

243.6

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-(3,4,5-trimethoxyphenyl)-1h-pyrazol-3-yl]phenyl]-4-chloro-a-(1-methylethyl)-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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