PubChemLite - Chembl162383 (C22H22FN5OS)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C22H22FN5OS/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

RGDXKPQBVYZPLJ-UHFFFAOYSA-N

Compound name

13-[(2,6-dimethylpyridin-4-yl)sulfanylmethyl]-2-ethyl-5-fluoro-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]+	424.16020	205.6
[M+Na]+	446.14214	216.6
[M-H]-	422.14564	207.0
[M+NH4]+	441.18674	211.5
[M+K]+	462.11608	211.9
[M+H-H2O]+	406.15018	193.5
[M+HCOO]-	468.15112	211.5
[M+CH3COO]-	482.16677	212.4
[M+Na-2H]-	444.12759	204.6
[M]+	423.15237	206.0
[M]-	423.15347	206.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

424.16020

205.6

[M+Na]+

446.14214

216.6

[M-H]-

422.14564

207.0

[M+NH4]+

441.18674

211.5

[M+K]+

462.11608

211.9

[M+H-H2O]+

406.15018

193.5

[M+HCOO]-

468.15112

211.5

[M+CH3COO]-

482.16677

212.4

[M+Na-2H]-

444.12759

204.6

[M]+

423.15237

206.0

[M]-

423.15347

206.0

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

Chembl162383

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe