CID 59349656

1050477-45-6

Structural Information

Molecular Formula
C21H21N3O4
SMILES
CCOC1=NC=C(C2=C1C(C(=C(N2)C)C(=O)O)C3=C(C=C(C=C3)C#N)OC)C
InChI
InChI=1S/C21H21N3O4/c1-5-28-20-18-17(14-7-6-13(9-22)8-15(14)27-4)16(21(25)26)12(3)24-19(18)11(2)10-23-20/h6-8,10,17,24H,5H2,1-4H3,(H,25,26)
InChIKey
CTEQWCKBTWAWIH-UHFFFAOYSA-N
Compound name
4-(4-cyano-2-methoxyphenyl)-5-ethoxy-2,8-dimethyl-1,4-dihydro-1,6-naphthyridine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

66
Patents

379.1532 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.16048 190.7
[M+Na]+ 402.14242 203.7
[M+NH4]+ 397.18702 192.6
[M+K]+ 418.11636 194.5
[M-H]- 378.14592 185.2
[M+Na-2H]- 400.12787 192.1
[M]+ 379.15265 190.1
[M]- 379.15375 190.1
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