Panobinostat (C21H23N3O2)

Structural Information

Molecular Formula

SMILES

CC1=C(C2=CC=CC=C2N1)CCNCC3=CC=C(C=C3)/C=C/C(=O)NO

InChI

InChI=1S/C21H23N3O2/c1-15-18(19-4-2-3-5-20(19)23-15)12-13-22-14-17-8-6-16(7-9-17)10-11-21(25)24-26/h2-11,22-23,26H,12-14H2,1H3,(H,24,25)/b11-10+

InChIKey

FPOHNWQLNRZRFC-ZHACJKMWSA-N

Compound name

(E)-N-hydroxy-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]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]+	350.186296	183.5
[M+Na]+	372.168238	189.5
[M-H]-	348.171744	187.3
[M+NH4]+	367.212843	196.1
[M+K]+	388.142178	182.1
[M+H-H2O]+	332.176280	174.8
[M+HCOO]-	394.177221	205.0
[M+CH3COO]-	408.192871	213.8
[M+Na-2H]-	370.153686	186.4
[M]+	349.17847142	183.3
[M]-	349.17956858	183.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

350.186296

183.5

[M+Na]+

372.168238

189.5

[M-H]-

348.171744

187.3

[M+NH4]+

367.212843

196.1

[M+K]+

388.142178

182.1

[M+H-H2O]+

332.176280

174.8

[M+HCOO]-

394.177221

205.0

[M+CH3COO]-

408.192871

213.8

[M+Na-2H]-

370.153686

186.4

[M]+

349.17847142

183.3

[M]-

349.17956858

183.3

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

Panobinostat

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe