PubChemLite - Fgfr3-in-1 (C28H39N9O3S)

Structural Information

Molecular Formula

SMILES

CCNS(=O)(=O)C1=CC=CC=C1NC2=NC=NC(=N2)NC3=CC(=C(C=C3)N4CCC(CC4)N5CCN(CC5)C)OC

InChI

InChI=1S/C28H39N9O3S/c1-4-31-41(38,39)26-8-6-5-7-23(26)33-28-30-20-29-27(34-28)32-21-9-10-24(25(19-21)40-3)37-13-11-22(12-14-37)36-17-15-35(2)16-18-36/h5-10,19-20,22,31H,4,11-18H2,1-3H3,(H2,29,30,32,33,34)

InChIKey

YJUANBRSJHPDHJ-UHFFFAOYSA-N

Compound name

N-ethyl-2-[[4-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-1,3,5-triazin-2-yl]amino]benzenesulfonamide

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]+	582.29698	234.0
[M+Na]+	604.27892	235.3
[M-H]-	580.28242	239.8
[M+NH4]+	599.32352	227.6
[M+K]+	620.25286	226.7
[M+H-H2O]+	564.28696	219.2
[M+HCOO]-	626.28790	238.3
[M+CH3COO]-	640.30355	235.5
[M+Na-2H]-	602.26437	236.0
[M]+	581.28915	229.0
[M]-	581.29025	229.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

582.29698

234.0

[M+Na]+

604.27892

235.3

[M-H]-

580.28242

239.8

[M+NH4]+

599.32352

227.6

[M+K]+

620.25286

226.7

[M+H-H2O]+

564.28696

219.2

[M+HCOO]-

626.28790

238.3

[M+CH3COO]-

640.30355

235.5

[M+Na-2H]-

602.26437

236.0

[M]+

581.28915

229.0

[M]-

581.29025

229.0

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

Fgfr3-in-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe