CID 5036912

2-amino-1-(3-cyano-5,6,7,8-tetrahydro-4h-cyclohepta[b]thiophen-2-yl)-4-(4-ethoxyphenyl)-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile

Structural Information

Molecular Formula
C28H28N4O2S
SMILES
CCOC1=CC=C(C=C1)C2C(=C(N(C3=C2C(=O)CCC3)C4=C(C5=C(S4)CCCCC5)C#N)N)C#N
InChI
InChI=1S/C28H28N4O2S/c1-2-34-18-13-11-17(12-14-18)25-21(16-30)27(31)32(22-8-6-9-23(33)26(22)25)28-20(15-29)19-7-4-3-5-10-24(19)35-28/h11-14,25H,2-10,31H2,1H3
InChIKey
JOEADQQMDLWZPF-UHFFFAOYSA-N
Compound name
2-amino-1-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-4-(4-ethoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

484.1933 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 485.20058 221.5
[M+Na]+ 507.18252 228.4
[M+NH4]+ 502.22712 221.7
[M+K]+ 523.15646 217.4
[M-H]- 483.18602 214.8
[M+Na-2H]- 505.16797 218.8
[M]+ 484.19275 219.8
[M]- 484.19385 219.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.