CID 482343

Chembl417928

Structural Information

Molecular Formula
C22H21F3N6O2
SMILES
C[C@H]([C@](CN1C=NC=N1)(C2=C(C=C(C=C2)F)F)O)N3C=NC4=CC(=C(C=C4C3=O)F)N(C)C
InChI
InChI=1S/C22H21F3N6O2/c1-13(31-12-27-19-8-20(29(2)3)18(25)7-15(19)21(31)32)22(33,9-30-11-26-10-28-30)16-5-4-14(23)6-17(16)24/h4-8,10-13,33H,9H2,1-3H3/t13-,22-/m1/s1
InChIKey
ZPXNIJUEXSQGDN-MCMMXHMISA-N
Compound name
3-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-7-(dimethylamino)-6-fluoroquinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6
Patents

458.16782 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.17510 209.7
[M+Na]+ 481.15704 220.2
[M-H]- 457.16054 212.0
[M+NH4]+ 476.20164 213.9
[M+K]+ 497.13098 212.7
[M+H-H2O]+ 441.16508 195.3
[M+HCOO]- 503.16602 222.0
[M+CH3COO]- 517.18167 237.9
[M+Na-2H]- 479.14249 210.4
[M]+ 458.16727 211.3
[M]- 458.16837 211.3
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.