CID 208952

Albaconazole

Structural Information

Molecular Formula
C20H16ClF2N5O2
SMILES
C[C@H]([C@](CN1C=NC=N1)(C2=C(C=C(C=C2)F)F)O)N3C=NC4=C(C3=O)C=CC(=C4)Cl
InChI
InChI=1S/C20H16ClF2N5O2/c1-12(28-11-25-18-6-13(21)2-4-15(18)19(28)29)20(30,8-27-10-24-9-26-27)16-5-3-14(22)7-17(16)23/h2-7,9-12,30H,8H2,1H3/t12-,20-/m1/s1
InChIKey
UHIXWHUVLCAJQL-MPBGBICISA-N
Compound name
7-chloro-3-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]quinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

46
References

3686
Patents

431.09607 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 432.10335 196.8
[M+Na]+ 454.08529 211.4
[M+NH4]+ 449.12989 200.6
[M+K]+ 470.05923 206.8
[M-H]- 430.08879 196.5
[M+Na-2H]- 452.07074 203.8
[M]+ 431.09552 198.9
[M]- 431.09662 198.9
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