CID 59227

Rotigotine

Structural Information

Molecular Formula

C₁₉H₂₅NOS

SMILES

CCCN(CCC1=CC=CS1)[C@H]2CCC3=C(C2)C=CC=C3O

InChI

InChI=1S/C19H25NOS/c1-2-11-20(12-10-17-6-4-13-22-17)16-8-9-18-15(14-16)5-3-7-19(18)21/h3-7,13,16,21H,2,8-12,14H2,1H3/t16-/m0/s1

InChIKey

KFQYTPMOWPVWEJ-INIZCTEOSA-N

Compound name

(6S)-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-ol

Related CIDs

2D Structure

compound 2d structure

8
Annotation Hits: 570
References: 10741
Patents: 315.16568 Da
Monoisotopic Mass: 4.9
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]+	316.17296	175.0
[M+Na]+	338.15490	179.8
[M-H]-	314.15840	181.6
[M+NH4]+	333.19950	192.6
[M+K]+	354.12884	175.0
[M+H-H2O]+	298.16294	167.8
[M+HCOO]-	360.16388	190.7
[M+CH3COO]-	374.17953	208.7
[M+Na-2H]-	336.14035	174.5
[M]+	315.16513	176.0
[M]-	315.16623	176.0

Literature stripe

literature stripe

Patent stripe

patents stripe