CID 134128281

Ar-13324 m1 metabolite

Structural Information

Molecular Formula
C19H19N3O2
SMILES
C1=CC(=CC=C1CO)[C@@H](CN)C(=O)NC2=CC3=C(C=C2)C=NC=C3
InChI
InChI=1S/C19H19N3O2/c20-10-18(14-3-1-13(12-23)2-4-14)19(24)22-17-6-5-16-11-21-8-7-15(16)9-17/h1-9,11,18,23H,10,12,20H2,(H,22,24)/t18-/m1/s1
InChIKey
LTXBFJFJUIJOQE-GOSISDBHSA-N
Compound name
(2S)-3-amino-2-[4-(hydroxymethyl)phenyl]-N-isoquinolin-6-ylpropanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

60
Patents

321.14774 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.15502 174.9
[M+Na]+ 344.13696 179.9
[M-H]- 320.14046 179.0
[M+NH4]+ 339.18156 186.7
[M+K]+ 360.11090 174.6
[M+H-H2O]+ 304.14500 165.6
[M+HCOO]- 366.14594 194.5
[M+CH3COO]- 380.16159 211.2
[M+Na-2H]- 342.12241 179.6
[M]+ 321.14719 172.4
[M]- 321.14829 172.4
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.