PubChemLite - Alvelestat (C25H22F3N5O4S)

Structural Information

Molecular Formula

SMILES

CC1=C(C=C(C(=O)N1C2=CC=CC(=C2)C(F)(F)F)C(=O)NCC3=NC=C(C=C3)S(=O)(=O)C)C4=CC=NN4C

InChI

InChI=1S/C25H22F3N5O4S/c1-15-20(22-9-10-31-32(22)2)12-21(23(34)30-13-17-7-8-19(14-29-17)38(3,36)37)24(35)33(15)18-6-4-5-16(11-18)25(26,27)28/h4-12,14H,13H2,1-3H3,(H,30,34)

InChIKey

QNQZWEGMKJBHEM-UHFFFAOYSA-N

Compound name

6-methyl-5-(2-methylpyrazol-3-yl)-N-[(5-methylsulfonylpyridin-2-yl)methyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide

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]+	546.14174	229.0
[M+Na]+	568.12368	239.0
[M-H]-	544.12718	234.7
[M+NH4]+	563.16828	230.5
[M+K]+	584.09762	230.9
[M+H-H2O]+	528.13172	215.7
[M+HCOO]-	590.13266	237.6
[M+CH3COO]-	604.14831	247.7
[M+Na-2H]-	566.10913	227.0
[M]+	545.13391	231.4
[M]-	545.13501	231.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

546.14174

229.0

[M+Na]+

568.12368

239.0

[M-H]-

544.12718

234.7

[M+NH4]+

563.16828

230.5

[M+K]+

584.09762

230.9

[M+H-H2O]+

528.13172

215.7

[M+HCOO]-

590.13266

237.6

[M+CH3COO]-

604.14831

247.7

[M+Na-2H]-

566.10913

227.0

[M]+

545.13391

231.4

[M]-

545.13501

231.4

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

Alvelestat

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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