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
9
Annotation Hits

3392
References

42063
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 198.4
[M+Na]+ 432.13818 204.4
[M-H]- 408.14168 204.1
[M+NH4]+ 427.18278 199.6
[M+K]+ 448.11212 200.4
[M+H-H2O]+ 392.14622 180.5
[M+HCOO]- 454.14716 211.7
[M+CH3COO]- 468.16281 224.8
[M+Na-2H]- 430.12363 195.1
[M]+ 409.14841 203.7
[M]- 409.14951 203.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.