PubChemLite - Hyzetimibe (C25H21F2NO3)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1[C@@H]2[C@H](C(=O)N2C3=CC=C(C=C3)F)C/C=C(\CO)/C4=CC=C(C=C4)F)O

InChI

InChI=1S/C25H21F2NO3/c26-19-6-1-16(2-7-19)18(15-29)5-14-23-24(17-3-12-22(30)13-4-17)28(25(23)31)21-10-8-20(27)9-11-21/h1-13,23-24,29-30H,14-15H2/b18-5+/t23-,24-/m1/s1

InChIKey

HEHHPZYUXSFAPV-SMOXZEHUSA-N

Compound name

(3R,4S)-1-(4-fluorophenyl)-3-[(Z)-3-(4-fluorophenyl)-4-hydroxybut-2-enyl]-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]+	422.15624	202.4
[M+Na]+	444.13818	208.3
[M-H]-	420.14168	207.9
[M+NH4]+	439.18278	203.1
[M+K]+	460.11212	203.6
[M+H-H2O]+	404.14622	184.4
[M+HCOO]-	466.14716	215.5
[M+CH3COO]-	480.16281	226.4
[M+Na-2H]-	442.12363	198.5
[M]+	421.14841	207.2
[M]-	421.14951	207.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

422.15624

202.4

[M+Na]+

444.13818

208.3

[M-H]-

420.14168

207.9

[M+NH4]+

439.18278

203.1

[M+K]+

460.11212

203.6

[M+H-H2O]+

404.14622

184.4

[M+HCOO]-

466.14716

215.5

[M+CH3COO]-

480.16281

226.4

[M+Na-2H]-

442.12363

198.5

[M]+

421.14841

207.2

[M]-

421.14951

207.2

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

Hyzetimibe

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe