CID 482325

Chembl55548

Structural Information

Molecular Formula
C20H17F2N5O2
SMILES
C[C@H]([C@](CN1C=NC=N1)(C2=C(C=C(C=C2)F)F)O)N3C=NC4=CC=CC=C4C3=O
InChI
InChI=1S/C20H17F2N5O2/c1-13(27-12-24-18-5-3-2-4-15(18)19(27)28)20(29,9-26-11-23-10-25-26)16-7-6-14(21)8-17(16)22/h2-8,10-13,29H,9H2,1H3/t13-,20-/m1/s1
InChIKey
BXPCEAINFZCDKI-ZUOKHONESA-N
Compound name
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
1
Annotation Hits

1
References

6
Patents

397.13504 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.14232 194.2
[M+Na]+ 420.12426 204.8
[M-H]- 396.12776 195.9
[M+NH4]+ 415.16886 200.2
[M+K]+ 436.09820 196.6
[M+H-H2O]+ 380.13230 180.9
[M+HCOO]- 442.13324 206.8
[M+CH3COO]- 456.14889 202.2
[M+Na-2H]- 418.10971 197.6
[M]+ 397.13449 194.7
[M]- 397.13559 194.7
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