CID 510871

2,4-dioxo-4-[4-phenyl-1-(2,4,5-trichlorophenyl)sulfonyl-4-piperidyl]butanoic acid

Structural Information

Molecular Formula
C21H18Cl3NO6S
SMILES
C1CN(CCC1(C2=CC=CC=C2)C(=O)CC(=O)C(=O)O)S(=O)(=O)C3=CC(=C(C=C3Cl)Cl)Cl
InChI
InChI=1S/C21H18Cl3NO6S/c22-14-10-16(24)18(11-15(14)23)32(30,31)25-8-6-21(7-9-25,13-4-2-1-3-5-13)19(27)12-17(26)20(28)29/h1-5,10-11H,6-9,12H2,(H,28,29)
InChIKey
VDVLKJSAQOVHOU-UHFFFAOYSA-N
Compound name
2,4-dioxo-4-[4-phenyl-1-(2,4,5-trichlorophenyl)sulfonylpiperidin-4-yl]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

516.99207 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 517.99935 198.9
[M+Na]+ 539.98129 205.0
[M-H]- 515.98479 204.6
[M+NH4]+ 535.02589 206.6
[M+K]+ 555.95523 199.9
[M+H-H2O]+ 499.98933 194.0
[M+HCOO]- 561.99027 194.1
[M+CH3COO]- 576.00592 231.4
[M+Na-2H]- 537.96674 197.6
[M]+ 516.99152 203.9
[M]- 516.99262 203.9
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.