CID 150311

Ezetimibe

Structural Information

Molecular Formula
C24H21F2NO3
SMILES
C1=CC(=CC=C1[C@@H]2[C@H](C(=O)N2C3=CC=C(C=C3)F)CC[C@@H](C4=CC=C(C=C4)F)O)O
InChI
InChI=1S/C24H21F2NO3/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/h1-12,21-23,28-29H,13-14H2/t21-,22+,23-/m1/s1
InChIKey
OLNTVTPDXPETLC-XPWALMASSA-N
Compound name
(3R,4S)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-hydroxyphenyl)azetidin-2-one
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

3357
References

40221
Patents

409.14896 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 410.15624 204.4
[M+Na]+ 432.13818 213.5
[M+NH4]+ 427.18278 205.8
[M+K]+ 448.11212 207.3
[M-H]- 408.14168 205.0
[M+Na-2H]- 430.12363 208.6
[M]+ 409.14841 204.7
[M]- 409.14951 204.7
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

patents stripe