PubChemLite - Pmid25666693-compound-41 (C24H28ClFN4O3S)

Structural Information

Molecular Formula

SMILES

C[C@@H](C1=CC(=C(C=C1)NS(=O)(=O)C)F)C(=O)NCC2=CC(=NN2C3=CC(=CC=C3)Cl)C(C)(C)C

InChI

InChI=1S/C24H28ClFN4O3S/c1-15(16-9-10-21(20(26)11-16)29-34(5,32)33)23(31)27-14-19-13-22(24(2,3)4)28-30(19)18-8-6-7-17(25)12-18/h6-13,15,29H,14H2,1-5H3,(H,27,31)/t15-/m0/s1

InChIKey

WVJARZWJWNGZDX-HNNXBMFYSA-N

Compound name

(2S)-N-[[5-tert-butyl-2-(3-chlorophenyl)pyrazol-3-yl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide

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]+	507.16274	220.5
[M+Na]+	529.14468	227.6
[M-H]-	505.14818	227.3
[M+NH4]+	524.18928	227.4
[M+K]+	545.11862	220.9
[M+H-H2O]+	489.15272	211.1
[M+HCOO]-	551.15366	228.4
[M+CH3COO]-	565.16931	243.5
[M+Na-2H]-	527.13013	218.6
[M]+	506.15491	226.1
[M]-	506.15601	226.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

507.16274

220.5

[M+Na]+

529.14468

227.6

[M-H]-

505.14818

227.3

[M+NH4]+

524.18928

227.4

[M+K]+

545.11862

220.9

[M+H-H2O]+

489.15272

211.1

[M+HCOO]-

551.15366

228.4

[M+CH3COO]-

565.16931

243.5

[M+Na-2H]-

527.13013

218.6

[M]+

506.15491

226.1

[M]-

506.15601

226.1

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

Pmid25666693-compound-41

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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