CID 482359

Chembl300758

Structural Information

Molecular Formula
C27H24F2N6O2
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)NCC5=CC=CC=C5
InChI
InChI=1S/C27H24F2N6O2/c1-18(27(37,14-34-16-30-15-33-34)23-10-7-20(28)11-24(23)29)35-17-32-25-12-21(8-9-22(25)26(35)36)31-13-19-5-3-2-4-6-19/h2-12,15-18,31,37H,13-14H2,1H3/t18-,27-/m1/s1
InChIKey
JSMCWNQVDOMBIX-DNOBIOAJSA-N
Compound name
7-(benzylamino)-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

9
Patents

502.19287 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 503.20015 220.6
[M+Na]+ 525.18209 228.7
[M-H]- 501.18559 225.0
[M+NH4]+ 520.22669 221.3
[M+K]+ 541.15603 218.9
[M+H-H2O]+ 485.19013 205.3
[M+HCOO]- 547.19107 232.6
[M+CH3COO]- 561.20672 226.0
[M+Na-2H]- 523.16754 223.2
[M]+ 502.19232 220.3
[M]- 502.19342 220.3
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.