CID 5086575

476482-74-3

Structural Information

Molecular Formula
C27H32N2O2S2
SMILES
CCC1=CC(=C(S1)SCC)C2C3=C(CC(CC3=O)(C)C)NC(=C2C(=O)NC4=CC=CC=C4)C
InChI
InChI=1S/C27H32N2O2S2/c1-6-18-13-19(26(33-18)32-7-2)23-22(25(31)29-17-11-9-8-10-12-17)16(3)28-20-14-27(4,5)15-21(30)24(20)23/h8-13,23,28H,6-7,14-15H2,1-5H3,(H,29,31)
InChIKey
UTMSPPGDJZVGCW-UHFFFAOYSA-N
Compound name
4-(5-ethyl-2-ethylsulfanylthiophen-3-yl)-2,7,7-trimethyl-5-oxo-N-phenyl-1,4,6,8-tetrahydroquinoline-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

480.19052 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 481.19780 212.0
[M+Na]+ 503.17974 218.4
[M-H]- 479.18324 218.6
[M+NH4]+ 498.22434 223.5
[M+K]+ 519.15368 210.0
[M+H-H2O]+ 463.18778 205.0
[M+HCOO]- 525.18872 217.3
[M+CH3COO]- 539.20437 218.9
[M+Na-2H]- 501.16519 207.6
[M]+ 480.18997 214.2
[M]- 480.19107 214.2
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.