PubChemLite - Ezetimibe (C24H21F2NO3)

Structural Information

Molecular Formula

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

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]+	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

Adduct

m/z

Predicted CCS (Å²)

[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 (Å²) per adduct calculated using CCSbase.

Ezetimibe

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe