PubChemLite - 6r4erm9b2e (C23H21Cl2N7O2)

Structural Information

Molecular Formula

SMILES

C1CN(CCC1(C(=O)N)NO)C2=NC=NC3=C2N=C(N3C4=CC=C(C=C4)Cl)C5=CC=CC=C5Cl

InChI

InChI=1S/C23H21Cl2N7O2/c24-14-5-7-15(8-6-14)32-19(16-3-1-2-4-17(16)25)29-18-20(27-13-28-21(18)32)31-11-9-23(30-34,10-12-31)22(26)33/h1-8,13,30,34H,9-12H2,(H2,26,33)

InChIKey

OGMVNQWAILJZON-UHFFFAOYSA-N

Compound name

1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-(hydroxyamino)piperidine-4-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]+	498.12065	209.7
[M+Na]+	520.10259	218.5
[M-H]-	496.10609	215.0
[M+NH4]+	515.14719	213.9
[M+K]+	536.07653	209.7
[M+H-H2O]+	480.11063	196.6
[M+HCOO]-	542.11157	214.2
[M+CH3COO]-	556.12722	215.6
[M+Na-2H]-	518.08804	211.1
[M]+	497.11282	210.1
[M]-	497.11392	210.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

498.12065

209.7

[M+Na]+

520.10259

218.5

[M-H]-

496.10609

215.0

[M+NH4]+

515.14719

213.9

[M+K]+

536.07653

209.7

[M+H-H2O]+

480.11063

196.6

[M+HCOO]-

542.11157

214.2

[M+CH3COO]-

556.12722

215.6

[M+Na-2H]-

518.08804

211.1

[M]+

497.11282

210.1

[M]-

497.11392

210.1

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

6r4erm9b2e

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe