CID 47576

Ketoconazole

Structural Information

Molecular Formula
C26H28Cl2N4O4
SMILES
CC(=O)N1CCN(CC1)C2=CC=C(C=C2)OC[C@@H]3CO[C@@](O3)(CN4C=CN=C4)C5=C(C=C(C=C5)Cl)Cl
InChI
InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26-/m1/s1
InChIKey
XMAYWYJOQHXEEK-ZEQKJWHPSA-N
Compound name
1-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

8480
References

108266
Patents

530.14874 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 531.15602 219.7
[M+Na]+ 553.13796 234.1
[M+NH4]+ 548.18256 226.3
[M+K]+ 569.11190 228.6
[M-H]- 529.14146 227.9
[M+Na-2H]- 551.12341 227.4
[M]+ 530.14819 224.7
[M]- 530.14929 224.7
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