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

literature stripe

Patent stripe

patents stripe