CID 9863794

Lu-302146

Structural Information

Molecular Formula
C22H22N2O3
SMILES
CC1=CC(=NC(=N1)O[C@H](C(=O)O)C(C)(C2=CC=CC=C2)C3=CC=CC=C3)C
InChI
InChI=1S/C22H22N2O3/c1-15-14-16(2)24-21(23-15)27-19(20(25)26)22(3,17-10-6-4-7-11-17)18-12-8-5-9-13-18/h4-14,19H,1-3H3,(H,25,26)/t19-/m1/s1
InChIKey
IUOKTIGWXRJRIQ-LJQANCHMSA-N
Compound name
(2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-3,3-diphenylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

14
References

19
Patents

362.16306 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.17034 187.4
[M+Na]+ 385.15228 201.9
[M+NH4]+ 380.19688 193.4
[M+K]+ 401.12622 195.6
[M-H]- 361.15578 191.4
[M+Na-2H]- 383.13773 197.2
[M]+ 362.16251 190.7
[M]- 362.16361 190.7
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