CID 6479654

(z)-4-[4-[(4-chlorophenyl)methyl]-1-(cyclohexylmethyl)piperidin-4-yl]-2-oxidanyl-4-oxidanylidene-but-2-enoic acid

Structural Information

Molecular Formula
C23H30ClNO4
SMILES
C1CCC(CC1)CN2CCC(CC2)(CC3=CC=C(C=C3)Cl)C(=O)/C=C(/C(=O)O)\O
InChI
InChI=1S/C23H30ClNO4/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/h6-9,14,18,26H,1-5,10-13,15-16H2,(H,28,29)/b20-14-
InChIKey
XWMHHMXKNMXGDP-ZHZULCJRSA-N
Compound name
(Z)-4-[4-[(4-chlorophenyl)methyl]-1-(cyclohexylmethyl)piperidin-4-yl]-2-hydroxy-4-oxobut-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

8
Patents

419.18634 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.19362 200.3
[M+Na]+ 442.17556 200.5
[M-H]- 418.17906 203.2
[M+NH4]+ 437.22016 209.1
[M+K]+ 458.14950 194.6
[M+H-H2O]+ 402.18360 191.9
[M+HCOO]- 464.18454 203.9
[M+CH3COO]- 478.20019 218.3
[M+Na-2H]- 440.16101 195.5
[M]+ 419.18579 193.4
[M]- 419.18689 193.4
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