PubChemLite - Dubermatinib (C24H30ClN7O2S)

Structural Information

Molecular Formula

SMILES

CN1CCN(CC1)CC2=CC=C(C=C2)NC3=NC=C(C(=N3)NC4=CC=CC=C4S(=O)(=O)N(C)C)Cl

InChI

InChI=1S/C24H30ClN7O2S/c1-30(2)35(33,34)22-7-5-4-6-21(22)28-23-20(25)16-26-24(29-23)27-19-10-8-18(9-11-19)17-32-14-12-31(3)13-15-32/h4-11,16H,12-15,17H2,1-3H3,(H2,26,27,28,29)

InChIKey

YUAALFPUEOYPNX-UHFFFAOYSA-N

Compound name

2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide

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]+	516.19428	220.0
[M+Na]+	538.17622	224.9
[M-H]-	514.17972	227.8
[M+NH4]+	533.22082	221.2
[M+K]+	554.15016	217.3
[M+H-H2O]+	498.18426	207.2
[M+HCOO]-	560.18520	227.0
[M+CH3COO]-	574.20085	225.3
[M+Na-2H]-	536.16167	222.3
[M]+	515.18645	221.3
[M]-	515.18755	221.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

516.19428

220.0

[M+Na]+

538.17622

224.9

[M-H]-

514.17972

227.8

[M+NH4]+

533.22082

221.2

[M+K]+

554.15016

217.3

[M+H-H2O]+

498.18426

207.2

[M+HCOO]-

560.18520

227.0

[M+CH3COO]-

574.20085

225.3

[M+Na-2H]-

536.16167

222.3

[M]+

515.18645

221.3

[M]-

515.18755

221.3

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

Dubermatinib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe