PubChemLite - Glesatinib (C31H27F2N5O3S2)

Structural Information

Molecular Formula

SMILES

COCCNCC1=CN=C(C=C1)C2=CC3=NC=CC(=C3S2)OC4=C(C=C(C=C4)NC(=S)NC(=O)CC5=CC=C(C=C5)F)F

InChI

InChI=1S/C31H27F2N5O3S2/c1-40-13-12-34-17-20-4-8-24(36-18-20)28-16-25-30(43-28)27(10-11-35-25)41-26-9-7-22(15-23(26)33)37-31(42)38-29(39)14-19-2-5-21(32)6-3-19/h2-11,15-16,18,34H,12-14,17H2,1H3,(H2,37,38,39,42)

InChIKey

YRCHYHRCBXNYNU-UHFFFAOYSA-N

Compound name

N-[[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]pyridin-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide

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]+	620.15962	237.5
[M+Na]+	642.14156	243.6
[M-H]-	618.14506	245.2
[M+NH4]+	637.18616	239.2
[M+K]+	658.11550	234.1
[M+H-H2O]+	602.14960	225.2
[M+HCOO]-	664.15054	247.7
[M+CH3COO]-	678.16619	242.1
[M+Na-2H]-	640.12701	237.7
[M]+	619.15179	242.4
[M]-	619.15289	242.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

620.15962

237.5

[M+Na]+

642.14156

243.6

[M-H]-

618.14506

245.2

[M+NH4]+

637.18616

239.2

[M+K]+

658.11550

234.1

[M+H-H2O]+

602.14960

225.2

[M+HCOO]-

664.15054

247.7

[M+CH3COO]-

678.16619

242.1

[M+Na-2H]-

640.12701

237.7

[M]+

619.15179

242.4

[M]-

619.15289

242.4

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

Glesatinib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe