CID 3349049

441783-82-0

Structural Information

Molecular Formula
C29H26F2N2O2S2
SMILES
CC1=CC(=C(S1)SC)C2C3=C(CC(CC3=O)C4=CC=CC=C4)NC(=C2C(=O)NC5=C(C=CC=C5F)F)C
InChI
InChI=1S/C29H26F2N2O2S2/c1-15-12-19(29(36-3)37-15)25-24(28(35)33-27-20(30)10-7-11-21(27)31)16(2)32-22-13-18(14-23(34)26(22)25)17-8-5-4-6-9-17/h4-12,18,25,32H,13-14H2,1-3H3,(H,33,35)
InChIKey
GHQKALYPFGWGPK-UHFFFAOYSA-N
Compound name
N-(2,6-difluorophenyl)-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

536.1404 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 537.14768 223.9
[M+Na]+ 559.12962 231.6
[M-H]- 535.13312 231.5
[M+NH4]+ 554.17422 230.9
[M+K]+ 575.10356 221.4
[M+H-H2O]+ 519.13766 213.9
[M+HCOO]- 581.13860 227.9
[M+CH3COO]- 595.15425 229.7
[M+Na-2H]- 557.11507 216.8
[M]+ 536.13985 223.0
[M]- 536.14095 223.0
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.