CID 4142909

476483-20-2

Structural Information

Molecular Formula
C28H27N3O2S2
SMILES
CC1=CC(=C(S1)SC)C2C3=C(CC(CC3=O)C4=CC=CC=C4)NC(=C2C(=O)NC5=CC=CC=N5)C
InChI
InChI=1S/C28H27N3O2S2/c1-16-13-20(28(34-3)35-16)25-24(27(33)31-23-11-7-8-12-29-23)17(2)30-21-14-19(15-22(32)26(21)25)18-9-5-4-6-10-18/h4-13,19,25,30H,14-15H2,1-3H3,(H,29,31,33)
InChIKey
DJEOUOJQARWCCR-UHFFFAOYSA-N
Compound name
2-methyl-4-(5-methyl-2-methylsulfanylthiophen-3-yl)-5-oxo-7-phenyl-N-pyridin-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

501.15448 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 502.161756 217.0
[M+Na]+ 524.143698 223.8
[M-H]- 500.147204 225.7
[M+NH4]+ 519.188303 223.8
[M+K]+ 540.117638 214.3
[M+H-H2O]+ 484.151740 208.2
[M+HCOO]- 546.152681 222.5
[M+CH3COO]- 560.168331 223.2
[M+Na-2H]- 522.129146 212.6
[M]+ 501.15393142 217.0
[M]- 501.15502858 217.0
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.