PubChemLite - Bdbm2059 (C20H17ClN8OS)

Structural Information

Molecular Formula

SMILES

CCN1C2=C(C=CC(=N2)Cl)N(C(=O)C3=C1N=CC(=C3)CSC4=NC=NC5=C4NC=N5)C

InChI

InChI=1S/C20H17ClN8OS/c1-3-29-17-12(20(30)28(2)13-4-5-14(21)27-18(13)29)6-11(7-22-17)8-31-19-15-16(24-9-23-15)25-10-26-19/h4-7,9-10H,3,8H2,1-2H3,(H,23,24,25,26)

InChIKey

KGODUAGFSYIJQW-UHFFFAOYSA-N

Compound name

5-chloro-2-ethyl-9-methyl-13-(7H-purin-6-ylsulfanylmethyl)-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one

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]+	453.10072	207.8
[M+Na]+	475.08266	223.1
[M-H]-	451.08616	209.0
[M+NH4]+	470.12726	212.6
[M+K]+	491.05660	216.6
[M+H-H2O]+	435.09070	194.5
[M+HCOO]-	497.09164	209.8
[M+CH3COO]-	511.10729	214.7
[M+Na-2H]-	473.06811	208.9
[M]+	452.09289	212.2
[M]-	452.09399	212.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

453.10072

207.8

[M+Na]+

475.08266

223.1

[M-H]-

451.08616

209.0

[M+NH4]+

470.12726

212.6

[M+K]+

491.05660

216.6

[M+H-H2O]+

435.09070

194.5

[M+HCOO]-

497.09164

209.8

[M+CH3COO]-

511.10729

214.7

[M+Na-2H]-

473.06811

208.9

[M]+

452.09289

212.2

[M]-

452.09399

212.2

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

Bdbm2059

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe