Fluconazole glucuronide (C19H20F2N6O7)

Structural Information

Molecular Formula

SMILES

C1=CC(=C(C=C1F)F)C(CN2C=NC=N2)(CN3C=NC=N3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O

InChI

InChI=1S/C19H20F2N6O7/c20-10-1-2-11(12(21)3-10)19(4-26-8-22-6-24-26,5-27-9-23-7-25-27)34-18-15(30)13(28)14(29)16(33-18)17(31)32/h1-3,6-9,13-16,18,28-30H,4-5H2,(H,31,32)/t13-,14-,15+,16-,18-/m0/s1

InChIKey

GJQIGLSHRFZUJD-RPUYLAQPSA-N

Compound name

(2S,3S,4S,5R,6S)-6-[2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

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]+	483.143416	203.0
[M+Na]+	505.125358	209.2
[M-H]-	481.128864	203.6
[M+NH4]+	500.169963	201.3
[M+K]+	521.099298	205.5
[M+H-H2O]+	465.133400	191.2
[M+HCOO]-	527.134341	208.5
[M+CH3COO]-	541.149991	226.5
[M+Na-2H]-	503.110806	199.7
[M]+	482.13559142	202.2
[M]-	482.13668858	202.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

483.143416

203.0

[M+Na]+

505.125358

209.2

[M-H]-

481.128864

203.6

[M+NH4]+

500.169963

201.3

[M+K]+

521.099298

205.5

[M+H-H2O]+

465.133400

191.2

[M+HCOO]-

527.134341

208.5

[M+CH3COO]-

541.149991

226.5

[M+Na-2H]-

503.110806

199.7

[M]+

482.13559142

202.2

[M]-

482.13668858

202.2

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

Fluconazole glucuronide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe