CID 482366

(1r,2r)-3-[2-(2,4-difluorophenyl)-2-hydroxy-1-methyl-3-(1h-1,2,4-triazol-1-yl)propyl]-7-[4-[2,4-dihydro-2-[(s)-1-ethyl-2(s)-hydroxypropyl]-3h-1,2,4-triazol-3-one-4-yl]-phenyl]-1-piperazinyl]quinazolin-4(3h)-one

Structural Information

Molecular Formula
C27H28F2N8O4
SMILES
CCC([C@H](C)O)N1C(=O)N(C=N1)C2=CC3=C(C=C2)C(=O)N(C=N3)[C@H](C)[C@](CN4C=NC=N4)(C5=C(C=C(C=C5)F)F)O
InChI
InChI=1S/C27H28F2N8O4/c1-4-24(16(2)38)37-26(40)36(15-33-37)19-6-7-20-23(10-19)31-14-35(25(20)39)17(3)27(41,11-34-13-30-12-32-34)21-8-5-18(28)9-22(21)29/h5-10,12-17,24,38,41H,4,11H2,1-3H3/t16-,17+,24?,27+/m0/s1
InChIKey
AGUFQSHLVIFHIU-OWGAUWGTSA-N
Compound name
3-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-7-[1-[(2S)-2-hydroxypentan-3-yl]-5-oxo-1,2,4-triazol-4-yl]quinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

566.22015 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 567.22743 230.1
[M+Na]+ 589.20937 238.5
[M-H]- 565.21287 232.3
[M+NH4]+ 584.25397 226.3
[M+K]+ 605.18331 230.4
[M+H-H2O]+ 549.21741 216.9
[M+HCOO]- 611.21835 235.3
[M+CH3COO]- 625.23400 233.9
[M+Na-2H]- 587.19482 225.8
[M]+ 566.21960 233.0
[M]- 566.22070 233.0
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.