PubChemLite - Domatinostat (C23H21N5O3S)

Structural Information

Molecular Formula

SMILES

CN1C=C(C=N1)C2=CC=C(C=C2)S(=O)(=O)N3C=CC(=C3)/C=C/C(=O)NC4=CC=CC=C4N

InChI

InChI=1S/C23H21N5O3S/c1-27-16-19(14-25-27)18-7-9-20(10-8-18)32(30,31)28-13-12-17(15-28)6-11-23(29)26-22-5-3-2-4-21(22)24/h2-16H,24H2,1H3,(H,26,29)/b11-6+

InChIKey

PRXXYMVLYKJITB-IZZDOVSWSA-N

Compound name

(E)-N-(2-aminophenyl)-3-[1-[4-(1-methylpyrazol-4-yl)phenyl]sulfonylpyrrol-3-yl]prop-2-enamide

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]+	448.14378	204.1
[M+Na]+	470.12572	216.2
[M+NH4]+	465.17032	208.5
[M+K]+	486.09966	212.3
[M-H]-	446.12922	209.2
[M+Na-2H]-	468.11117	213.2
[M]+	447.13595	207.5
[M]-	447.13705	207.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

448.14378

204.1

[M+Na]+

470.12572

216.2

[M+NH4]+

465.17032

208.5

[M+K]+

486.09966

212.3

[M-H]-

446.12922

209.2

[M+Na-2H]-

468.11117

213.2

[M]+

447.13595

207.5

[M]-

447.13705

207.5

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

Domatinostat

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe