CID 510867

Bdbm50385529

Structural Information

Molecular Formula
C23H24ClNO4
SMILES
C1CC(CN(C1)CC2=CC=CC=C2)(CC3=CC=C(C=C3)Cl)C(=O)CC(=O)C(=O)O
InChI
InChI=1S/C23H24ClNO4/c24-19-9-7-17(8-10-19)14-23(21(27)13-20(26)22(28)29)11-4-12-25(16-23)15-18-5-2-1-3-6-18/h1-3,5-10H,4,11-16H2,(H,28,29)
InChIKey
HIBNJLSGEFHEKC-UHFFFAOYSA-N
Compound name
4-[1-benzyl-3-[(4-chlorophenyl)methyl]piperidin-3-yl]-2,4-dioxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

6
Patents

413.13937 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.14665 196.4
[M+Na]+ 436.12859 199.9
[M-H]- 412.13209 201.9
[M+NH4]+ 431.17319 206.2
[M+K]+ 452.10253 194.2
[M+H-H2O]+ 396.13663 187.3
[M+HCOO]- 458.13757 205.8
[M+CH3COO]- 472.15322 220.0
[M+Na-2H]- 434.11404 194.9
[M]+ 413.13882 195.6
[M]- 413.13992 195.6
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.