PubChemLite - Purinostat (mesylate) (C23H26N10O3)

Structural Information

Molecular Formula

SMILES

CN1C(=NC2=C1N=C(N=C2N3CCOCC3)C4=CC=C(C=C4)N)CN(C)C5=NC=C(C=N5)C(=O)NO

InChI

InChI=1S/C23H26N10O3/c1-31(23-25-11-15(12-26-23)22(34)30-35)13-17-27-18-20(32(17)2)28-19(14-3-5-16(24)6-4-14)29-21(18)33-7-9-36-10-8-33/h3-6,11-12,35H,7-10,13,24H2,1-2H3,(H,30,34)

InChIKey

WZIGNCHAFITFNX-UHFFFAOYSA-N

Compound name

2-[[2-(4-aminophenyl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]-N-hydroxypyrimidine-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]+	491.22621	213.3
[M+Na]+	513.20815	226.0
[M+NH4]+	508.25275	215.7
[M+K]+	529.18209	224.3
[M-H]-	489.21165	219.3
[M+Na-2H]-	511.19360	220.0
[M]+	490.21838	216.4
[M]-	490.21948	216.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

491.22621

213.3

[M+Na]+

513.20815

226.0

[M+NH4]+

508.25275

215.7

[M+K]+

529.18209

224.3

[M-H]-

489.21165

219.3

[M+Na-2H]-

511.19360

220.0

[M]+

490.21838

216.4

[M]-

490.21948

216.4

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

Purinostat (mesylate)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe