CID 9801494

Ezetimibe ketone

Structural Information

Molecular Formula
C24H19F2NO3
SMILES
C1=CC(=CC=C1[C@@H]2[C@H](C(=O)N2C3=CC=C(C=C3)F)CCC(=O)C4=CC=C(C=C4)F)O
InChI
InChI=1S/C24H19F2NO3/c25-17-5-1-15(2-6-17)22(29)14-13-21-23(16-3-11-20(28)12-4-16)27(24(21)30)19-9-7-18(26)8-10-19/h1-12,21,23,28H,13-14H2/t21-,23-/m1/s1
InChIKey
UEPZDXMEEKCJSP-FYYLOGMGSA-N
Compound name
(3R,4S)-1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-oxopropyl]-4-(4-hydroxyphenyl)azetidin-2-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

2
References

96
Patents

407.1333 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.140576 196.7
[M+Na]+ 430.122518 203.4
[M-H]- 406.126024 203.7
[M+NH4]+ 425.167123 198.6
[M+K]+ 446.096458 199.7
[M+H-H2O]+ 390.130560 178.6
[M+HCOO]- 452.131501 211.7
[M+CH3COO]- 466.147151 226.3
[M+Na-2H]- 428.107966 193.9
[M]+ 407.13275142 203.0
[M]- 407.13384858 203.0
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