CID 25183811

Chembl3706460

Structural Information

Molecular Formula
C21H20N2O4
SMILES
CC1=CC(=NC(=N1)O[C@H](C(=O)O)C(C2=CC=CC=C2)(C3=CC=CC=C3)O)C
InChI
InChI=1S/C21H20N2O4/c1-14-13-15(2)23-20(22-14)27-18(19(24)25)21(26,16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-13,18,26H,1-2H3,(H,24,25)/t18-/m1/s1
InChIKey
RYOVARHODFXRJC-GOSISDBHSA-N
Compound name
(2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-3-hydroxy-3,3-diphenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

364.1423 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.14958 186.1
[M+Na]+ 387.13152 191.2
[M-H]- 363.13502 190.4
[M+NH4]+ 382.17612 193.3
[M+K]+ 403.10546 186.6
[M+H-H2O]+ 347.13956 175.8
[M+HCOO]- 409.14050 200.8
[M+CH3COO]- 423.15615 211.4
[M+Na-2H]- 385.11697 189.5
[M]+ 364.14175 186.0
[M]- 364.14285 186.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe