PubChemLite - Chembl164261 (C22H22ClN5OS)

Structural Information

Molecular Formula

SMILES

CCN1C2=C(C=C(C=N2)CSC3=CC(=NC(=C3)C)C)C(=O)NC4=C1N=C(C=C4C)Cl

InChI

InChI=1S/C22H22ClN5OS/c1-5-28-20-17(22(29)27-19-12(2)6-18(23)26-21(19)28)9-15(10-24-20)11-30-16-7-13(3)25-14(4)8-16/h6-10H,5,11H2,1-4H3,(H,27,29)

InChIKey

KPVDIIPFHYNTLD-UHFFFAOYSA-N

Compound name

5-chloro-13-[(2,6-dimethylpyridin-4-yl)sulfanylmethyl]-2-ethyl-7-methyl-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]+	440.13063	207.2
[M+Na]+	462.11257	219.3
[M-H]-	438.11607	209.6
[M+NH4]+	457.15717	213.6
[M+K]+	478.08651	214.5
[M+H-H2O]+	422.12061	195.6
[M+HCOO]-	484.12155	210.0
[M+CH3COO]-	498.13720	214.3
[M+Na-2H]-	460.09802	206.6
[M]+	439.12280	210.2
[M]-	439.12390	210.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

440.13063

207.2

[M+Na]+

462.11257

219.3

[M-H]-

438.11607

209.6

[M+NH4]+

457.15717

213.6

[M+K]+

478.08651

214.5

[M+H-H2O]+

422.12061

195.6

[M+HCOO]-

484.12155

210.0

[M+CH3COO]-

498.13720

214.3

[M+Na-2H]-

460.09802

206.6

[M]+

439.12280

210.2

[M]-

439.12390

210.2

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

Chembl164261

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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