CID 6918662

Ith-4012

Structural Information

Molecular Formula
C22H23N3O2
SMILES
CCOC(=O)C1=C(N=C2C(=C1C3=CC=CC=C3)C(=C4CCCCC4=N2)N)C
InChI
InChI=1S/C22H23N3O2/c1-3-27-22(26)17-13(2)24-21-19(18(17)14-9-5-4-6-10-14)20(23)15-11-7-8-12-16(15)25-21/h4-6,9-10H,3,7-8,11-12H2,1-2H3,(H2,23,24,25)
InChIKey
UNCWLZOGXZCOJG-UHFFFAOYSA-N
Compound name
ethyl 5-amino-2-methyl-4-phenyl-6,7,8,9-tetrahydrobenzo[b][1,8]naphthyridine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

10
Patents

361.17902 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.186296 189.6
[M+Na]+ 384.168238 196.7
[M-H]- 360.171744 194.4
[M+NH4]+ 379.212843 200.8
[M+K]+ 400.142178 190.5
[M+H-H2O]+ 344.176280 178.7
[M+HCOO]- 406.177221 204.7
[M+CH3COO]- 420.192871 198.2
[M+Na-2H]- 382.153686 192.3
[M]+ 361.17847142 188.5
[M]- 361.17956858 188.5
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