CID 108222

Hydroxy itraconazole

Structural Information

Molecular Formula
C35H38Cl2N8O5
SMILES
CC(C(C)O)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/C35H38Cl2N8O5/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/h3-12,17,21-25,31,46H,13-16,18-20H2,1-2H3
InChIKey
ISJVOEOJQLKSJU-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-hydroxybutan-2-yl)-1,2,4-triazol-3-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

96
References

19
Patents

720.2342 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 721.24148 249.0
[M+Na]+ 743.22342 264.6
[M+NH4]+ 738.26802 252.1
[M+K]+ 759.19736 263.0
[M-H]- 719.22692 258.2
[M+Na-2H]- 741.20887 257.8
[M]+ 720.23365 254.4
[M]- 720.23475 254.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe