CID 478518

Chembl34959

Structural Information

Molecular Formula
C20H19N3O
SMILES
C1CC2=C(C=CN=C2)C=C1C(=O)NCCC3=CNC4=CC=CC=C43
InChI
InChI=1S/C20H19N3O/c24-20(15-5-6-16-12-21-9-7-14(16)11-15)22-10-8-17-13-23-19-4-2-1-3-18(17)19/h1-4,7,9,11-13,23H,5-6,8,10H2,(H,22,24)
InChIKey
VKDGEOWFMYORCE-UHFFFAOYSA-N
Compound name
N-[2-(1H-indol-3-yl)ethyl]-7,8-dihydroisoquinoline-6-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

6
Patents

317.1528 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.16008 173.3
[M+Na]+ 340.14202 180.3
[M-H]- 316.14552 177.6
[M+NH4]+ 335.18662 187.4
[M+K]+ 356.11596 173.0
[M+H-H2O]+ 300.15006 163.7
[M+HCOO]- 362.15100 192.1
[M+CH3COO]- 376.16665 183.1
[M+Na-2H]- 338.12747 179.0
[M]+ 317.15225 172.0
[M]- 317.15335 172.0
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