CID 4133019

441783-84-2

Structural Information

Molecular Formula
C29H27FN2O2S2
SMILES
CC1=CC(=C(S1)SC)C2C3=C(CC(CC3=O)C4=CC=CC=C4)NC(=C2C(=O)NC5=CC(=CC=C5)F)C
InChI
InChI=1S/C29H27FN2O2S2/c1-16-12-22(29(35-3)36-16)26-25(28(34)32-21-11-7-10-20(30)15-21)17(2)31-23-13-19(14-24(33)27(23)26)18-8-5-4-6-9-18/h4-12,15,19,26,31H,13-14H2,1-3H3,(H,32,34)
InChIKey
ZVHIJYWMACXCML-UHFFFAOYSA-N
Compound name
N-(3-fluorophenyl)-2-methyl-4-(5-methyl-2-methylsulfanylthiophen-3-yl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

518.1498 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 519.15708 220.8
[M+Na]+ 541.13902 227.7
[M-H]- 517.14252 229.5
[M+NH4]+ 536.18362 228.4
[M+K]+ 557.11296 217.9
[M+H-H2O]+ 501.14706 211.6
[M+HCOO]- 563.14800 225.9
[M+CH3COO]- 577.16365 226.9
[M+Na-2H]- 539.12447 214.8
[M]+ 518.14925 220.3
[M]- 518.15035 220.3
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.