CID 4147653

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

Structural Information

Molecular Formula
C27H26N4O2S
SMILES
COC1=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/C27H26N4O2S/c1-33-17-12-10-16(11-13-17)24-20(15-29)26(30)31(21-7-5-8-22(32)25(21)24)27-19(14-28)18-6-3-2-4-9-23(18)34-27/h10-13,24H,2-9,30H2,1H3
InChIKey
QOGXLCWVFGAPFA-UHFFFAOYSA-N
Compound name
2-amino-1-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-4-(4-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

470.17764 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 471.18492 219.0
[M+Na]+ 493.16686 226.0
[M+NH4]+ 488.21146 219.2
[M+K]+ 509.14080 215.1
[M-H]- 469.17036 212.3
[M+Na-2H]- 491.15231 216.4
[M]+ 470.17709 217.3
[M]- 470.17819 217.3
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.