CID 4043007

311797-48-5

Structural Information

Molecular Formula
C27H26N4OS2
SMILES
CSC1=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/C27H26N4OS2/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
UYEFBRHCOOLMRS-UHFFFAOYSA-N
Compound name
2-amino-1-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-4-(4-methylsulfanylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

486.15482 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 487.16210 212.3
[M+Na]+ 509.14404 219.3
[M+NH4]+ 504.18864 213.2
[M+K]+ 525.11798 207.7
[M-H]- 485.14754 206.2
[M+Na-2H]- 507.12949 210.5
[M]+ 486.15427 211.1
[M]- 486.15537 211.1
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.