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

4
Patents

413.13937 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.146646 196.8
[M+Na]+ 436.128588 200.0
[M-H]- 412.132094 201.0
[M+NH4]+ 431.173193 206.0
[M+K]+ 452.102528 193.5
[M+H-H2O]+ 396.136630 188.1
[M+HCOO]- 458.137571 204.7
[M+CH3COO]- 472.153221 217.1
[M+Na-2H]- 434.114036 194.9
[M]+ 413.13882142 194.1
[M]- 413.13991858 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

patents stripe