PubChemLite - Valemetostat (C26H34ClN3O4)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C(=O)N1)CNC(=O)C2=CC(=C3C(=C2C)O[C@@](O3)(C)C4CCC(CC4)N(C)C)Cl)C

InChI

InChI=1S/C26H34ClN3O4/c1-14-11-15(2)29-25(32)20(14)13-28-24(31)19-12-21(27)23-22(16(19)3)33-26(4,34-23)17-7-9-18(10-8-17)30(5)6/h11-12,17-18H,7-10,13H2,1-6H3,(H,28,31)(H,29,32)/t17?,18?,26-/m1/s1

InChIKey

SSDRNUPMYCFXGM-ZZHSESOFSA-N

Compound name

(2R)-7-chloro-2-[4-(dimethylamino)cyclohexyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxamide

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]+	488.23108	219.0
[M+Na]+	510.21302	230.8
[M+NH4]+	505.25762	225.9
[M+K]+	526.18696	224.7
[M-H]-	486.21652	226.8
[M+Na-2H]-	508.19847	222.6
[M]+	487.22325	223.2
[M]-	487.22435	223.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

488.23108

219.0

[M+Na]+

510.21302

230.8

[M+NH4]+

505.25762

225.9

[M+K]+

526.18696

224.7

[M-H]-

486.21652

226.8

[M+Na-2H]-

508.19847

222.6

[M]+

487.22325

223.2

[M]-

487.22435

223.2

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

Valemetostat

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe