CID 482360

Chembl56765

Structural Information

Molecular Formula
C22H22F2N6O2
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)N(C)C
InChI
InChI=1S/C22H22F2N6O2/c1-14(30-13-26-20-9-16(28(2)3)5-6-17(20)21(30)31)22(32,10-29-12-25-11-27-29)18-7-4-15(23)8-19(18)24/h4-9,11-14,32H,10H2,1-3H3/t14-,22-/m1/s1
InChIKey
NTCOHLZRGCMSBB-JLCFBVMHSA-N
Compound name
3-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-7-(dimethylamino)quinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6
Patents

440.17722 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.18450 205.8
[M+Na]+ 463.16644 215.4
[M-H]- 439.16994 209.0
[M+NH4]+ 458.21104 210.6
[M+K]+ 479.14038 208.4
[M+H-H2O]+ 423.17448 192.2
[M+HCOO]- 485.17542 219.2
[M+CH3COO]- 499.19107 213.3
[M+Na-2H]- 461.15189 207.9
[M]+ 440.17667 208.0
[M]- 440.17777 208.0
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.