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
2
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 203.0
[M+Na]+ 505.12536 209.2
[M-H]- 481.12886 203.6
[M+NH4]+ 500.16996 201.3
[M+K]+ 521.09930 205.5
[M+H-H2O]+ 465.13340 191.2
[M+HCOO]- 527.13434 208.5
[M+CH3COO]- 541.14999 226.5
[M+Na-2H]- 503.11081 199.7
[M]+ 482.13559 202.2
[M]- 482.13669 202.2
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.