Hydroxy voriconazole (C16H14F3N5O2)

Structural Information

Molecular Formula

SMILES

C[C@@H](C1=C(C(=O)NC=N1)F)[C@](CN2C=NC=N2)(C3=C(C=C(C=C3)F)F)O

InChI

InChI=1S/C16H14F3N5O2/c1-9(14-13(19)15(25)22-7-21-14)16(26,5-24-8-20-6-23-24)11-3-2-10(17)4-12(11)18/h2-4,6-9,26H,5H2,1H3,(H,21,22,25)/t9-,16+/m0/s1

InChIKey

ZAHRMRIGGKAXNL-XXFAHNHDSA-N

Compound name

4-[(2S,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-5-fluoro-1H-pyrimidin-6-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]+	366.117226	182.1
[M+Na]+	388.099168	191.9
[M-H]-	364.102674	180.2
[M+NH4]+	383.143773	187.9
[M+K]+	404.073108	184.2
[M+H-H2O]+	348.107210	169.1
[M+HCOO]-	410.108151	192.7
[M+CH3COO]-	424.123801	210.3
[M+Na-2H]-	386.084616	182.9
[M]+	365.10940142	178.3
[M]-	365.11049858	178.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

366.117226

182.1

[M+Na]+

388.099168

191.9

[M-H]-

364.102674

180.2

[M+NH4]+

383.143773

187.9

[M+K]+

404.073108

184.2

[M+H-H2O]+

348.107210

169.1

[M+HCOO]-

410.108151

192.7

[M+CH3COO]-

424.123801

210.3

[M+Na-2H]-

386.084616

182.9

[M]+

365.10940142

178.3

[M]-

365.11049858

178.3

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

Hydroxy voriconazole

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe