CID 66906051

Verosudil

Structural Information

Molecular Formula

C₁₇H₁₇N₃O₂S

SMILES

CN(C)C(C1=CSC=C1)C(=O)NC2=CC3=C(C=C2)C(=O)NC=C3

InChI

InChI=1S/C17H17N3O2S/c1-20(2)15(12-6-8-23-10-12)17(22)19-13-3-4-14-11(9-13)5-7-18-16(14)21/h3-10,15H,1-2H3,(H,18,21)(H,19,22)

InChIKey

VDYRZXYYQMMFJW-UHFFFAOYSA-N

Compound name

2-(dimethylamino)-N-(1-oxo-2H-isoquinolin-6-yl)-2-thiophen-3-ylacetamide

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 6
References: 306
Patents: 327.10416 Da
Monoisotopic Mass: 2.0
XlogP (predicted)

Profile

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]+	328.11144	174.1
[M+Na]+	350.09338	181.6
[M-H]-	326.09688	181.2
[M+NH4]+	345.13798	189.4
[M+K]+	366.06732	177.0
[M+H-H2O]+	310.10142	166.3
[M+HCOO]-	372.10236	192.9
[M+CH3COO]-	386.11801	211.3
[M+Na-2H]-	348.07883	176.3
[M]+	327.10361	177.3
[M]-	327.10471	177.3

Literature stripe

literature stripe

Patent stripe

patents stripe