CID 71316779

Fluconazole glucuronide

Structural Information

Molecular Formula
C19H20F2N6O7
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

compound 2d structure
1
Annotation Hits

0
References

0
Patents

482.13614 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 483.14342 207.0
[M+Na]+ 505.12536 214.1
[M+NH4]+ 500.16996 205.6
[M+K]+ 521.09930 218.4
[M-H]- 481.12886 204.1
[M+Na-2H]- 503.11081 208.0
[M]+ 482.13559 206.3
[M]- 482.13669 206.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.