CID 88602735

Umibecestat

Structural Information

Molecular Formula
C19H15ClF7N5O2
SMILES
C[C@]1(CO[C@@](C(=N1)N)(C)C(F)(F)F)C2=C(C=CC(=N2)NC(=O)C3=C(C=C(C=N3)C(F)(F)F)Cl)F
InChI
InChI=1S/C19H15ClF7N5O2/c1-16(7-34-17(2,15(28)32-16)19(25,26)27)13-10(21)3-4-11(30-13)31-14(33)12-9(20)5-8(6-29-12)18(22,23)24/h3-6H,7H2,1-2H3,(H2,28,32)(H,30,31,33)/t16-,17+/m0/s1
InChIKey
PSBBWFNMHDUTRH-DLBZAZTESA-N
Compound name
N-[6-[(3R,6R)-5-amino-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-3-yl]-5-fluoropyridin-2-yl]-3-chloro-5-(trifluoromethyl)pyridine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

6
References

101
Patents

513.08026 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 514.08754 198.3
[M+Na]+ 536.06948 202.0
[M+NH4]+ 531.11408 199.0
[M+K]+ 552.04342 197.5
[M-H]- 512.07298 193.4
[M+Na-2H]- 534.05493 200.0
[M]+ 513.07971 197.3
[M]- 513.08081 197.3
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