CID 3547

Fasudil

Structural Information

Molecular Formula

C₁₄H₁₇N₃O₂S

SMILES

C1CNCCN(C1)S(=O)(=O)C2=CC=CC3=C2C=CN=C3

InChI

InChI=1S/C14H17N3O2S/c18-20(19,17-9-2-6-15-8-10-17)14-4-1-3-12-11-16-7-5-13(12)14/h1,3-5,7,11,15H,2,6,8-10H2

InChIKey

NGOGFTYYXHNFQH-UHFFFAOYSA-N

Compound name

5-(1,4-diazepan-1-ylsulfonyl)isoquinoline

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 1226
References: 18269
Patents: 291.10416 Da
Monoisotopic Mass: 1.0
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]+	292.11144	166.9
[M+Na]+	314.09338	177.1
[M+NH4]+	309.13798	173.2
[M+K]+	330.06732	170.7
[M-H]-	290.09688	168.2
[M+Na-2H]-	312.07883	172.7
[M]+	291.10361	169.1
[M]-	291.10471	169.1

Literature stripe

literature stripe

Patent stripe

patents stripe