CID 6479655

(z)-4-[1,4-bis[(4-chlorophenyl)methyl]-4-piperidyl]-2-hydroxy-4-oxo-but-2-enoic acid

Structural Information

Molecular Formula
C23H23Cl2NO4
SMILES
C1CN(CCC1(CC2=CC=C(C=C2)Cl)C(=O)/C=C(/C(=O)O)\O)CC3=CC=C(C=C3)Cl
InChI
InChI=1S/C23H23Cl2NO4/c24-18-5-1-16(2-6-18)14-23(21(28)13-20(27)22(29)30)9-11-26(12-10-23)15-17-3-7-19(25)8-4-17/h1-8,13,27H,9-12,14-15H2,(H,29,30)/b20-13-
InChIKey
HJGKFMWWLXXTPM-MOSHPQCFSA-N
Compound name
(Z)-4-[1,4-bis[(4-chlorophenyl)methyl]piperidin-4-yl]-2-hydroxy-4-oxobut-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

447.1004 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 448.10768 199.2
[M+Na]+ 470.08962 203.8
[M-H]- 446.09312 203.3
[M+NH4]+ 465.13422 208.1
[M+K]+ 486.06356 196.5
[M+H-H2O]+ 430.09766 191.6
[M+HCOO]- 492.09860 202.5
[M+CH3COO]- 506.11425 222.3
[M+Na-2H]- 468.07507 196.4
[M]+ 447.09985 198.7
[M]- 447.10095 198.7
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.