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]+ 519.157076 220.8
[M+Na]+ 541.139018 227.7
[M-H]- 517.142524 229.5
[M+NH4]+ 536.183623 228.4
[M+K]+ 557.112958 217.9
[M+H-H2O]+ 501.147060 211.6
[M+HCOO]- 563.148001 225.9
[M+CH3COO]- 577.163651 226.9
[M+Na-2H]- 539.124466 214.8
[M]+ 518.14925142 220.3
[M]- 518.15034858 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.