CID 482365

(1r,2r)-3-[2-(2,4-difluorophenyl)-2-hydroxy-1-methyl-3-(1h-1,2,4-triazol-1-yl)propyl]-6-[4-[2,4-dihydro-2-(3-pentyl)-3h-1,2,4-triazol-3-one-4-yl]phenyl]-1-piperazinyl]-quinazolin-4(3h)-one

Structural Information

Molecular Formula
C27H28F2N8O3
SMILES
CCC(CC)N1C(=O)N(C=N1)C2=CC3=C(C=C2)N=CN(C3=O)[C@H](C)[C@](CN4C=NC=N4)(C5=C(C=C(C=C5)F)F)O
InChI
InChI=1S/C27H28F2N8O3/c1-4-19(5-2)37-26(39)36(16-33-37)20-7-9-24-21(11-20)25(38)35(15-31-24)17(3)27(40,12-34-14-30-13-32-34)22-8-6-18(28)10-23(22)29/h6-11,13-17,19,40H,4-5,12H2,1-3H3/t17-,27-/m1/s1
InChIKey
AXNIPMXRWUAJCK-XGCWNURASA-N
Compound name
3-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-6-(5-oxo-1-pentan-3-yl-1,2,4-triazol-4-yl)quinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

550.2252 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 551.23248 231.0
[M+Na]+ 573.21442 240.7
[M-H]- 549.21792 233.9
[M+NH4]+ 568.25902 228.7
[M+K]+ 589.18836 231.5
[M+H-H2O]+ 533.22246 216.8
[M+HCOO]- 595.22340 238.3
[M+CH3COO]- 609.23905 235.5
[M+Na-2H]- 571.19987 227.1
[M]+ 550.22465 234.6
[M]- 550.22575 234.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.