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]+ 365.149576 186.1
[M+Na]+ 387.131518 191.2
[M-H]- 363.135024 190.4
[M+NH4]+ 382.176123 193.3
[M+K]+ 403.105458 186.6
[M+H-H2O]+ 347.139560 175.8
[M+HCOO]- 409.140501 200.8
[M+CH3COO]- 423.156151 211.4
[M+Na-2H]- 385.116966 189.5
[M]+ 364.14175142 186.0
[M]- 364.14284858 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