CID 4891

Praziquantel

Structural Information

Molecular Formula

C₁₉H₂₄N₂O₂

SMILES

C1CCC(CC1)C(=O)N2CC3C4=CC=CC=C4CCN3C(=O)C2

InChI

InChI=1S/C19H24N2O2/c22-18-13-20(19(23)15-7-2-1-3-8-15)12-17-16-9-5-4-6-14(16)10-11-21(17)18/h4-6,9,15,17H,1-3,7-8,10-13H2

InChIKey

FSVJFNAIGNNGKK-UHFFFAOYSA-N

Compound name

2-(cyclohexanecarbonyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 5688
References: 19966
Patents: 312.18378 Da
Monoisotopic Mass: 2.7
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]+	313.19106	175.4
[M+Na]+	335.17300	177.9
[M-H]-	311.17650	178.4
[M+NH4]+	330.21760	188.0
[M+K]+	351.14694	172.8
[M+H-H2O]+	295.18104	164.6
[M+HCOO]-	357.18198	184.1
[M+CH3COO]-	371.19763	182.7
[M+Na-2H]-	333.15845	176.2
[M]+	312.18323	166.1
[M]-	312.18433	166.1

Literature stripe

literature stripe

Patent stripe

patents stripe