CID 21281914

Itraconazole 2-oxo metabolite

Structural Information

Molecular Formula
C35H36Cl2N8O5
SMILES
CC(C(=O)C)N1C(=O)N(C=N1)C2=CC=C(C=C2)N3CCN(CC3)C4=CC=C(C=C4)OCC5COC(O5)(CN6C=NC=N6)C7=C(C=C(C=C7)Cl)Cl
InChI
InChI=1S/C35H36Cl2N8O5/c1-24(25(2)46)45-34(47)44(23-40-45)29-6-4-27(5-7-29)41-13-15-42(16-14-41)28-8-10-30(11-9-28)48-18-31-19-49-35(50-31,20-43-22-38-21-39-43)32-12-3-26(36)17-33(32)37/h3-12,17,21-24,31H,13-16,18-20H2,1-2H3
InChIKey
GZEZATDDANETAV-UHFFFAOYSA-N
Compound name
4-[4-[4-[4-[[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-(3-oxobutan-2-yl)-1,2,4-triazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

718.21857 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 719.22585 247.0
[M+Na]+ 741.20779 252.0
[M-H]- 717.21129 260.0
[M+NH4]+ 736.25239 238.7
[M+K]+ 757.18173 247.8
[M+H-H2O]+ 701.21583 230.5
[M+HCOO]- 763.21677 243.7
[M+CH3COO]- 777.23242 249.4
[M+Na-2H]- 739.19324 234.4
[M]+ 718.21802 252.2
[M]- 718.21912 252.2
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.