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]+ 530.193076 224.4
[M+Na]+ 552.175018 230.2
[M-H]- 528.178524 232.7
[M+NH4]+ 547.219623 230.1
[M+K]+ 568.148958 220.4
[M+H-H2O]+ 512.183060 215.3
[M+HCOO]- 574.184001 229.2
[M+CH3COO]- 588.199651 229.8
[M+Na-2H]- 550.160466 219.3
[M]+ 529.18525142 225.0
[M]- 529.18634858 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.