PubChemLite - Schembl19948919 (C18H22ClN7O3S)

Structural Information

Molecular Formula

SMILES

CCN(C)C(=O)N1C2=C(N=C(N=C2N(C1=O)CC3=CC=C(C=C3)Cl)[S@@](=N)(=O)CC)N

InChI

InChI=1S/C18H22ClN7O3S/c1-4-24(3)17(27)26-13-14(20)22-16(30(21,29)5-2)23-15(13)25(18(26)28)10-11-6-8-12(19)9-7-11/h6-9,21H,4-5,10H2,1-3H3,(H2,20,22,23)/t30-/m0/s1

InChIKey

XCSHCXQRVMCHOR-PMERELPUSA-N

Compound name

6-amino-9-[(4-chlorophenyl)methyl]-N-ethyl-2-(ethylsulfonimidoyl)-N-methyl-8-oxopurine-7-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]+	452.12660	207.1
[M+Na]+	474.10854	218.1
[M-H]-	450.11204	212.6
[M+NH4]+	469.15314	215.2
[M+K]+	490.08248	211.7
[M+H-H2O]+	434.11658	198.7
[M+HCOO]-	496.11752	218.5
[M+CH3COO]-	510.13317	237.7
[M+Na-2H]-	472.09399	208.3
[M]+	451.11877	215.5
[M]-	451.11987	215.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

452.12660

207.1

[M+Na]+

474.10854

218.1

[M-H]-

450.11204

212.6

[M+NH4]+

469.15314

215.2

[M+K]+

490.08248

211.7

[M+H-H2O]+

434.11658

198.7

[M+HCOO]-

496.11752

218.5

[M+CH3COO]-

510.13317

237.7

[M+Na-2H]-

472.09399

208.3

[M]+

451.11877

215.5

[M]-

451.11987

215.5

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

Schembl19948919

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe