CID 482345

(1r,2r)-n-[3-[2-(2,4-difluorophenyl)-2-hydroxy-1-methyl-3-(1h-1,2,4-triazol-1-yl)propyl]-6-floro-4-oxo-3,4-dihyroquinazolin-7-yl]-2,2,2-trifluoroacetamide

Structural Information

Molecular Formula
C22H16F6N6O3
SMILES
C[C@H]([C@](CN1C=NC=N1)(C2=C(C=C(C=C2)F)F)O)N3C=NC4=CC(=C(C=C4C3=O)F)NC(=O)C(F)(F)F
InChI
InChI=1S/C22H16F6N6O3/c1-11(21(37,7-33-9-29-8-31-33)14-3-2-12(23)4-15(14)24)34-10-30-17-6-18(32-20(36)22(26,27)28)16(25)5-13(17)19(34)35/h2-6,8-11,37H,7H2,1H3,(H,32,36)/t11-,21-/m1/s1
InChIKey
OLDNXYBXTKHJII-WSVYEEACSA-N
Compound name
N-[3-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-6-fluoro-4-oxoquinazolin-7-yl]-2,2,2-trifluoroacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

526.11884 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 527.12612 219.6
[M+Na]+ 549.10806 230.2
[M-H]- 525.11156 217.4
[M+NH4]+ 544.15266 220.4
[M+K]+ 565.08200 221.7
[M+H-H2O]+ 509.11610 203.9
[M+HCOO]- 571.11704 226.0
[M+CH3COO]- 585.13269 244.2
[M+Na-2H]- 547.09351 220.0
[M]+ 526.11829 216.2
[M]- 526.11939 216.2
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

patents stripe