CID 463106

Chembl339967

Structural Information

Molecular Formula
C22H18N4O
SMILES
COC1=CC=C(C=C1)C(=NC2=NC(=CC3=CC=CC=C32)C4=CC=CC=N4)N
InChI
InChI=1S/C22H18N4O/c1-27-17-11-9-15(10-12-17)21(23)26-22-18-7-3-2-6-16(18)14-20(25-22)19-8-4-5-13-24-19/h2-14H,1H3,(H2,23,25,26)
InChIKey
NQRACHHGCZAJSD-UHFFFAOYSA-N
Compound name
4-methoxy-N'-(3-pyridin-2-ylisoquinolin-1-yl)benzenecarboximidamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

354.14807 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.15535 185.3
[M+Na]+ 377.13729 192.3
[M-H]- 353.14079 193.8
[M+NH4]+ 372.18189 195.3
[M+K]+ 393.11123 185.7
[M+H-H2O]+ 337.14533 173.1
[M+HCOO]- 399.14627 207.2
[M+CH3COO]- 413.16192 194.9
[M+Na-2H]- 375.12274 192.1
[M]+ 354.14752 184.6
[M]- 354.14862 184.6
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

No patent data available for this compound.