CID 510868

2,4-dioxo-4-[4-phenyl-1-(8-quinolylsulfonyl)-4-piperidyl]butanoic acid

Structural Information

Molecular Formula
C24H22N2O6S
SMILES
C1CN(CCC1(C2=CC=CC=C2)C(=O)CC(=O)C(=O)O)S(=O)(=O)C3=CC=CC4=C3N=CC=C4
InChI
InChI=1S/C24H22N2O6S/c27-19(23(29)30)16-21(28)24(18-8-2-1-3-9-18)11-14-26(15-12-24)33(31,32)20-10-4-6-17-7-5-13-25-22(17)20/h1-10,13H,11-12,14-16H2,(H,29,30)
InChIKey
HIWRBGXJHSKVSI-UHFFFAOYSA-N
Compound name
2,4-dioxo-4-(4-phenyl-1-quinolin-8-ylsulfonylpiperidin-4-yl)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

466.11984 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 467.12712 206.1
[M+Na]+ 489.10906 209.4
[M-H]- 465.11256 210.9
[M+NH4]+ 484.15366 212.2
[M+K]+ 505.08300 205.2
[M+H-H2O]+ 449.11710 196.2
[M+HCOO]- 511.11804 212.0
[M+CH3COO]- 525.13369 227.3
[M+Na-2H]- 487.09451 208.6
[M]+ 466.11929 205.7
[M]- 466.12039 205.7
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.