CID 4423665

476483-16-6

Structural Information

Molecular Formula
C30H31N3O2S2
SMILES
CCC1=CC(=C(S1)SCC)C2C3=C(CC(CC3=O)C4=CC=CC=C4)NC(=C2C(=O)NC5=CN=CC=C5)C
InChI
InChI=1S/C30H31N3O2S2/c1-4-22-16-23(30(37-22)36-5-2)27-26(29(35)33-21-12-9-13-31-17-21)18(3)32-24-14-20(15-25(34)28(24)27)19-10-7-6-8-11-19/h6-13,16-17,20,27,32H,4-5,14-15H2,1-3H3,(H,33,35)
InChIKey
DCEWQILGIJZSJN-UHFFFAOYSA-N
Compound name
4-(5-ethyl-2-ethylsulfanylthiophen-3-yl)-2-methyl-5-oxo-7-phenyl-N-pyridin-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

529.1858 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 530.19308 224.4
[M+Na]+ 552.17502 230.2
[M-H]- 528.17852 232.7
[M+NH4]+ 547.21962 230.1
[M+K]+ 568.14896 220.4
[M+H-H2O]+ 512.18306 215.3
[M+HCOO]- 574.18400 229.2
[M+CH3COO]- 588.19965 229.8
[M+Na-2H]- 550.16047 219.3
[M]+ 529.18525 225.0
[M]- 529.18635 225.0
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.