PubChemLite - Ezetimibe ketone (C24H19F2NO3)

Structural Information

Molecular Formula

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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	408.14058	196.7
[M+Na]+	430.12252	203.4
[M-H]-	406.12602	203.7
[M+NH4]+	425.16712	198.6
[M+K]+	446.09646	199.7
[M+H-H2O]+	390.13056	178.6
[M+HCOO]-	452.13150	211.7
[M+CH3COO]-	466.14715	226.3
[M+Na-2H]-	428.10797	193.9
[M]+	407.13275	203.0
[M]-	407.13385	203.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

408.14058

196.7

[M+Na]+

430.12252

203.4

[M-H]-

406.12602

203.7

[M+NH4]+

425.16712

198.6

[M+K]+

446.09646

199.7

[M+H-H2O]+

390.13056

178.6

[M+HCOO]-

452.13150

211.7

[M+CH3COO]-

466.14715

226.3

[M+Na-2H]-

428.10797

193.9

[M]+

407.13275

203.0

[M]-

407.13385

203.0

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Ezetimibe ketone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe