CID 482369

Chembl55717

Structural Information

Molecular Formula
C20H17ClFN5O2
SMILES
C[C@H]([C@](CN1C=NC=N1)(C2=CC=CC=C2F)O)N3C=NC4=C(C3=O)C=CC(=C4)Cl
InChI
InChI=1S/C20H17ClFN5O2/c1-13(27-12-24-18-8-14(21)6-7-15(18)19(27)28)20(29,9-26-11-23-10-25-26)16-4-2-3-5-17(16)22/h2-8,10-13,29H,9H2,1H3/t13-,20-/m1/s1
InChIKey
FFYOYKVTRBNPDK-ZUOKHONESA-N
Compound name
7-chloro-3-[(2R,3R)-3-(2-fluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]quinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

19
Patents

413.10547 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.11275 195.9
[M+Na]+ 436.09469 207.0
[M-H]- 412.09819 198.5
[M+NH4]+ 431.13929 202.1
[M+K]+ 452.06863 198.3
[M+H-H2O]+ 396.10273 183.3
[M+HCOO]- 458.10367 204.8
[M+CH3COO]- 472.11932 204.1
[M+Na-2H]- 434.08014 199.5
[M]+ 413.10492 199.4
[M]- 413.10602 199.4
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