CID 6479291

Chembl463590

Structural Information

Molecular Formula
C23H24ClNO4
SMILES
C1CN(CCC1(CC2=CC=C(C=C2)Cl)C(=O)/C=C(/C(=O)O)\O)CC3=CC=CC=C3
InChI
InChI=1S/C23H24ClNO4/c24-19-8-6-17(7-9-19)15-23(21(27)14-20(26)22(28)29)10-12-25(13-11-23)16-18-4-2-1-3-5-18/h1-9,14,26H,10-13,15-16H2,(H,28,29)/b20-14-
InChIKey
DGJZJCIAWLMRBY-ZHZULCJRSA-N
Compound name
(Z)-4-[1-benzyl-4-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-hydroxy-4-oxobut-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

16
References

0
Patents

413.13937 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.14665 196.8
[M+Na]+ 436.12859 200.0
[M-H]- 412.13209 201.0
[M+NH4]+ 431.17319 206.0
[M+K]+ 452.10253 193.5
[M+H-H2O]+ 396.13663 188.1
[M+HCOO]- 458.13757 204.7
[M+CH3COO]- 472.15322 217.1
[M+Na-2H]- 434.11404 194.9
[M]+ 413.13882 194.1
[M]- 413.13992 194.1
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

No patent data available for this compound.