CID 3940976

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

Structural Information

Molecular Formula
C27H27N5OS
SMILES
CC1(CC2=C(C(C(=C(N2C3=C(C4=C(S3)CCCCC4)C#N)N)C#N)C5=CN=CC=C5)C(=O)C1)C
InChI
InChI=1S/C27H27N5OS/c1-27(2)11-20-24(21(33)12-27)23(16-7-6-10-31-15-16)19(14-29)25(30)32(20)26-18(13-28)17-8-4-3-5-9-22(17)34-26/h6-7,10,15,23H,3-5,8-9,11-12,30H2,1-2H3
InChIKey
FGLFCLPMEPREPS-UHFFFAOYSA-N
Compound name
2-amino-1-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-7,7-dimethyl-5-oxo-4-pyridin-3-yl-6,8-dihydro-4H-quinoline-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

469.19363 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 470.20091 215.4
[M+Na]+ 492.18285 222.7
[M+NH4]+ 487.22745 216.3
[M+K]+ 508.15679 211.0
[M-H]- 468.18635 208.5
[M+Na-2H]- 490.16830 213.9
[M]+ 469.19308 213.8
[M]- 469.19418 213.8
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.