Chembl3526548 (C28H29Cl2N7O5)

Structural Information

Molecular Formula

SMILES

C1CN(CCC1(C(=O)N)NC2[C@@H]([C@@H]([C@H](O2)CO)O)O)C3=NC=NC4=C3N=C(N4C5=CC=C(C=C5)Cl)C6=CC=CC=C6Cl

InChI

InChI=1S/C28H29Cl2N7O5/c29-15-5-7-16(8-6-15)37-23(17-3-1-2-4-18(17)30)34-20-24(32-14-33-25(20)37)36-11-9-28(10-12-36,27(31)41)35-26-22(40)21(39)19(13-38)42-26/h1-8,14,19,21-22,26,35,38-40H,9-13H2,(H2,31,41)/t19-,21-,22-,26?/m1/s1

InChIKey

WSMPIMHVJVXWPW-QQVVVCQFSA-N

Compound name

1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-[[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]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]+	614.167976	232.2
[M+Na]+	636.149918	238.3
[M-H]-	612.153424	239.8
[M+NH4]+	631.194523	231.1
[M+K]+	652.123858	232.5
[M+H-H2O]+	596.157960	220.5
[M+HCOO]-	658.158901	231.2
[M+CH3COO]-	672.174551	235.8
[M+Na-2H]-	634.135366	227.0
[M]+	613.16015142	233.0
[M]-	613.16124858	233.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

614.167976

232.2

[M+Na]+

636.149918

238.3

[M-H]-

612.153424

239.8

[M+NH4]+

631.194523

231.1

[M+K]+

652.123858

232.5

[M+H-H2O]+

596.157960

220.5

[M+HCOO]-

658.158901

231.2

[M+CH3COO]-

672.174551

235.8

[M+Na-2H]-

634.135366

227.0

[M]+

613.16015142

233.0

[M]-

613.16124858

233.0

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

Chembl3526548

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe