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

10173
Patents

315.16568 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

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

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.