PubChemLite - Chembl421841 (C22H23N5OS)

Structural Information

Molecular Formula

SMILES

CCN1C2=C(C=C(C=N2)CSC3=CC(=NC(=C3)C)C)C(=O)NC4=C(C=CN=C41)C

InChI

InChI=1S/C22H23N5OS/c1-5-27-20-18(22(28)26-19-13(2)6-7-23-21(19)27)10-16(11-24-20)12-29-17-8-14(3)25-15(4)9-17/h6-11H,5,12H2,1-4H3,(H,26,28)

InChIKey

YZMDGUHXAPIFCJ-UHFFFAOYSA-N

Compound name

13-[(2,6-dimethylpyridin-4-yl)sulfanylmethyl]-2-ethyl-7-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-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]+	406.16960	203.6
[M+Na]+	428.15154	213.8
[M-H]-	404.15504	206.0
[M+NH4]+	423.19614	210.0
[M+K]+	444.12548	209.4
[M+H-H2O]+	388.15958	192.2
[M+HCOO]-	450.16052	210.5
[M+CH3COO]-	464.17617	210.6
[M+Na-2H]-	426.13699	203.8
[M]+	405.16177	204.4
[M]-	405.16287	204.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

406.16960

203.6

[M+Na]+

428.15154

213.8

[M-H]-

404.15504

206.0

[M+NH4]+

423.19614

210.0

[M+K]+

444.12548

209.4

[M+H-H2O]+

388.15958

192.2

[M+HCOO]-

450.16052

210.5

[M+CH3COO]-

464.17617

210.6

[M+Na-2H]-

426.13699

203.8

[M]+

405.16177

204.4

[M]-

405.16287

204.4

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

Chembl421841

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe