CID 9845965

Sb-219994

Structural Information

Molecular Formula
C21H21F3N2O5
SMILES
CN(CCOC1=CC=C(C=C1)C[C@@H](C(=O)O)OCC(F)(F)F)C2=NC3=CC=CC=C3O2
InChI
InChI=1S/C21H21F3N2O5/c1-26(20-25-16-4-2-3-5-17(16)31-20)10-11-29-15-8-6-14(7-9-15)12-18(19(27)28)30-13-21(22,23)24/h2-9,18H,10-13H2,1H3,(H,27,28)/t18-/m0/s1
InChIKey
IRAAJHYKQDFNFO-SFHVURJKSA-N
Compound name
(2S)-3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-(2,2,2-trifluoroethoxy)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

692
Patents

438.14026 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.14754 198.9
[M+Na]+ 461.12948 206.2
[M+NH4]+ 456.17408 201.2
[M+K]+ 477.10342 204.2
[M-H]- 437.13298 197.0
[M+Na-2H]- 459.11493 201.1
[M]+ 438.13971 198.9
[M]- 438.14081 198.9
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