CID 16073887

3-quinolinecarboxamide, n-[(4-chlorophenyl)methyl]-1,4-dihydro-6-(4-morpholinylmethyl)-4-oxo-1-[3-(phenylthio)propyl]-

Structural Information

Molecular Formula
C31H32ClN3O3S
SMILES
C1COCCN1CC2=CC3=C(C=C2)N(C=C(C3=O)C(=O)NCC4=CC=C(C=C4)Cl)CCCSC5=CC=CC=C5
InChI
InChI=1S/C31H32ClN3O3S/c32-25-10-7-23(8-11-25)20-33-31(37)28-22-35(13-4-18-39-26-5-2-1-3-6-26)29-12-9-24(19-27(29)30(28)36)21-34-14-16-38-17-15-34/h1-3,5-12,19,22H,4,13-18,20-21H2,(H,33,37)
InChIKey
MPVVXYQJEWOCTN-UHFFFAOYSA-N
Compound name
N-[(4-chlorophenyl)methyl]-6-(morpholin-4-ylmethyl)-4-oxo-1-(3-phenylsulfanylpropyl)quinoline-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

561.1853 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 562.19258 234.2
[M+Na]+ 584.17452 238.4
[M-H]- 560.17802 243.3
[M+NH4]+ 579.21912 235.4
[M+K]+ 600.14846 230.5
[M+H-H2O]+ 544.18256 221.1
[M+HCOO]- 606.18350 238.6
[M+CH3COO]- 620.19915 238.7
[M+Na-2H]- 582.15997 232.9
[M]+ 561.18475 237.3
[M]- 561.18585 237.3
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.