CID 482340

Chembl56220

Structural Information

Molecular Formula
C22H21F2N5O2
SMILES
CC1=CC(=C2C(=C1)C(=O)N(C=N2)[C@H](C)[C@](CN3C=NC=N3)(C4=C(C=C(C=C4)F)F)O)C
InChI
InChI=1S/C22H21F2N5O2/c1-13-6-14(2)20-17(7-13)21(30)29(12-26-20)15(3)22(31,9-28-11-25-10-27-28)18-5-4-16(23)8-19(18)24/h4-8,10-12,15,31H,9H2,1-3H3/t15-,22-/m1/s1
InChIKey
XHLFGGWEAAYUCN-IVZQSRNASA-N
Compound name
3-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-6,8-dimethylquinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6
Patents

425.16632 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 426.17360 205.2
[M+Na]+ 448.15554 216.6
[M-H]- 424.15904 207.3
[M+NH4]+ 443.20014 210.5
[M+K]+ 464.12948 208.1
[M+H-H2O]+ 408.16358 192.0
[M+HCOO]- 470.16452 216.9
[M+CH3COO]- 484.18017 212.9
[M+Na-2H]- 446.14099 205.9
[M]+ 425.16577 207.1
[M]- 425.16687 207.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.