CID 482339

Chembl56215

Structural Information

Molecular Formula
C21H19F2N5O2
SMILES
CC1=C2C(=CC=C1)C(=O)N(C=N2)[C@H](C)[C@](CN3C=NC=N3)(C4=C(C=C(C=C4)F)F)O
InChI
InChI=1S/C21H19F2N5O2/c1-13-4-3-5-16-19(13)25-12-28(20(16)29)14(2)21(30,9-27-11-24-10-26-27)17-7-6-15(22)8-18(17)23/h3-8,10-12,14,30H,9H2,1-2H3/t14-,21-/m1/s1
InChIKey
RQOZZKUXMVOYPV-SPLOXXLWSA-N
Compound name
3-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-8-methylquinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6
Patents

411.1507 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 412.15798 199.7
[M+Na]+ 434.13992 210.7
[M-H]- 410.14342 201.6
[M+NH4]+ 429.18452 205.4
[M+K]+ 450.11386 202.4
[M+H-H2O]+ 394.14796 186.5
[M+HCOO]- 456.14890 211.9
[M+CH3COO]- 470.16455 207.6
[M+Na-2H]- 432.12537 201.8
[M]+ 411.15015 200.9
[M]- 411.15125 200.9
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.