CID 9915062

N-(4-chlorobenzyl)-6-(4-morpholinylmethyl)-4-oxo-1-[(phenylsulfanyl)methyl)-1,4-dihydro-3-quinolinecarboxamide

Structural Information

Molecular Formula
C29H28ClN3O3S
SMILES
C1COCCN1CC2=CC3=C(C=C2)N(C=C(C3=O)C(=O)NCC4=CC=C(C=C4)Cl)CSC5=CC=CC=C5
InChI
InChI=1S/C29H28ClN3O3S/c30-23-9-6-21(7-10-23)17-31-29(35)26-19-33(20-37-24-4-2-1-3-5-24)27-11-8-22(16-25(27)28(26)34)18-32-12-14-36-15-13-32/h1-11,16,19H,12-15,17-18,20H2,(H,31,35)
InChIKey
MHDMALISXXUODY-UHFFFAOYSA-N
Compound name
N-[(4-chlorophenyl)methyl]-6-(morpholin-4-ylmethyl)-4-oxo-1-(phenylsulfanylmethyl)quinoline-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

533.154 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 534.16128 226.2
[M+Na]+ 556.14322 231.4
[M-H]- 532.14672 235.8
[M+NH4]+ 551.18782 228.6
[M+K]+ 572.11716 223.9
[M+H-H2O]+ 516.15126 213.6
[M+HCOO]- 578.15220 231.4
[M+CH3COO]- 592.16785 231.6
[M+Na-2H]- 554.12867 225.9
[M]+ 533.15345 228.8
[M]- 533.15455 228.8
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.