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

66
Patents

321.14774 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.155016 174.9
[M+Na]+ 344.136958 179.9
[M-H]- 320.140464 179.0
[M+NH4]+ 339.181563 186.7
[M+K]+ 360.110898 174.6
[M+H-H2O]+ 304.145000 165.6
[M+HCOO]- 366.145941 194.5
[M+CH3COO]- 380.161591 211.2
[M+Na-2H]- 342.122406 179.6
[M]+ 321.14719142 172.4
[M]- 321.14828858 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

literature stripe

Patent stripe

patents stripe